4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid

C72H83Cl2IN26O5 — CID 158167150

IUPAC4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(N)cc1.NCc1ccc(Cl)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(Cl)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(I)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(Nc2ccc(C(C)(C)C)cc2)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)O
InChIInChI=1S/C23H27N7O.C13H13ClN6O.C13H13IN6O.C10H15N.C7H8N4O2.C6H7ClN2/c1-23(2,3)16-6-8-17(9-7-16)30-19-10-5-15(12-26-19)13-27-22(31)20-18(11-24)21(25-4)29-14-28-20;2*1-16-12-9(4-15)11(19-7-20-12)13(21)18-6-8-2-3-10(14)17-5-8;1-10(2,3)8-4-6-9(11)7-5-8;1-9-6-4(2-8)5(7(12)13)10-3-11-6;7-6-2-1-5(3-8)4-9-6/h5-12,14,24H,13H2,1-4H3,(H,26,30)(H,27,31)(H,25,28,29);2*2-5,7,15H,6H2,1H3,(H,18,21)(H,16,19,20);4-7H,11H2,1-3H3;2-3,8H,1H3,(H,12,13)(H,9,10,11);1-2,4H,3,8H2/b24-11+;2*15-4+;;8-2+;
InChIKeyFWZGONBRVUVLLP-XIGGJXJZSA-N
MW1590.44 g/mol
LogP10.80
Rot. Bonds21

About 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid

4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid (PubChem CID 158167150) has the molecular formula C72H83Cl2IN26O5 and a molecular weight of 1590.44 g/mol. Its IUPAC name is 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid
PubChem CID158167150
Molecular FormulaC72H83Cl2IN26O5
Molecular Weight1590.44 g/mol
Exact Mass1588.55
IUPAC Name4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(N)cc1.NCc1ccc(Cl)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(Cl)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(I)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(Nc2ccc(C(C)(C)C)cc2)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)O
InChIInChI=1S/C23H27N7O.C13H13ClN6O.C13H13IN6O.C10H15N.C7H8N4O2.C6H7ClN2/c1-23(2,3)16-6-8-17(9-7-16)30-19-10-5-15(12-26-19)13-27-22(31)20-18(11-24)21(25-4)29-14-28-20;2*1-16-12-9(4-15)11(19-7-20-12)13(21)18-6-8-2-3-10(14)17-5-8;1-10(2,3)8-4-6-9(11)7-5-8;1-9-6-4(2-8)5(7(12)13)10-3-11-6;7-6-2-1-5(3-8)4-9-6/h5-12,14,24H,13H2,1-4H3,(H,26,30)(H,27,31)(H,25,28,29);2*2-5,7,15H,6H2,1H3,(H,18,21)(H,16,19,20);4-7H,11H2,1-3H3;2-3,8H,1H3,(H,12,13)(H,9,10,11);1-2,4H,3,8H2/b24-11+;2*15-4+;;8-2+;
InChIKeyFWZGONBRVUVLLP-XIGGJXJZSA-N
XLogP10.80
TPSA486.87 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.44
LogP ≤ 510.80
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-5-chloro-N-piperidin-4-ylpyrimidine-4-carboxamide;6-amino-5-chloropyrimidine-4-carboxylic acid;6-amino-5-chloro-N-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]pyrimidine-4-carboxamide;tert-butyl 4-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate;2-[3-(trifluoromethyl)anilino]acetic acid
CID 158927938
2-[[2,6-Bis(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 60057730
Tert-butyl 4-[5-[2-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate;6-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-2-(6-piperazin-1-yl-3-pyridinyl)ethanone;hydrochloride
CID 157749273
2-[[2-Amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethanol;2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 157972146
2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine
CID 158227157
2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 158448667
(2-amino-5-chlorophenyl)-pyrimidin-4-ylmethanone;4-chloroaniline;N-(4-chlorophenyl)-2,2-dimethylpropanamide;N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]-2,2-dimethylpropanamide;bis(4-methylpyrimidine);pyrimidine-4-carboxylic acid
CID 158673719
2-chloro-N-[4-(4-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-(4-fluorophenyl)pyridin-3-amine
CID 159764537
2-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4-dimethyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(2,4-dimethyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methanamine;methane
CID 159823886
CID 160426618
CID 160426618
2-chloro-N-[5-(2-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;5-(2-fluorophenyl)pyridin-3-amine
CID 160990678
5-(aminochloranuidylmethyl)-4,6-dimethylpyridin-2-amine;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyrimidine-4-carboxamide;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyrimidine-4-carboxylate
CID 161850737

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid (CID 158167150) is 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid is CC(C)(C)c1ccc(N)cc1.NCc1ccc(Cl)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(Cl)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(I)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)NCc1ccc(Nc2ccc(C(C)(C)C)cc2)nc1.[H]/N=C/c1c(NC)ncnc1C(=O)O.
What is the InChIKey of 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid?
The InChIKey is FWZGONBRVUVLLP-XIGGJXJZSA-N. The full InChI is InChI=1S/C23H27N7O.C13H13ClN6O.C13H13IN6O.C10H15N.C7H8N4O2.C6H7ClN2/c1-23(2,3)16-6-8-17(9-7-16)30-19-10-5-15(12-26-19)13-27-22(31)20-18(11-24)21(25-4)29-14-28-20;2*1-16-12-9(4-15)11(19-7-20-12)13(21)18-6-8-2-3-10(14)17-5-8;1-10(2,3)8-4-6-9(11)7-5-8;1-9-6-4(2-8)5(7(12)13)10-3-11-6;7-6-2-1-5(3-8)4-9-6/h5-12,14,24H,13H2,1-4H3,(H,26,30)(H,27,31)(H,25,28,29);2*2-5,7,15H,6H2,1H3,(H,18,21)(H,16,19,20);4-7H,11H2,1-3H3;2-3,8H,1H3,(H,12,13)(H,9,10,11);1-2,4H,3,8H2/b24-11+;2*15-4+;;8-2+;.
What are the key properties of 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid?
4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid has a molecular weight of 1590.44 g/mol, XLogP of 10.80, 21 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylaniline;N-[[6-(4-tert-butylanilino)-3-pyridinyl]methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;(6-chloro-3-pyridinyl)methanamine;N-[(6-chloro-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;N-[(6-iodo-3-pyridinyl)methyl]-5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxamide;5-methanimidoyl-6-(methylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 158167150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).