2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

C34H46N8O3 — CID 145124722

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)c1cc(CC=O)no1.CN.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCC(NC)CC1
InChIInChI=1S/C24H28N6O.C9H13NO2.CH5N/c1-27-17-9-11-18(12-10-17)30-24-21(23(26)28-15-29-24)22(25)16-7-13-20(14-8-16)31-19-5-3-2-4-6-19;1-9(2,3)8-6-7(4-5-11)10-12-8;1-2/h2-8,13-15,17-18,25,27H,9-12H2,1H3,(H3,26,28,29,30);5-6H,4H2,1-3H3;2H2,1H3/b25-22+;;
InChIKeyVKGTZVQSCKBGNM-RAUWIDEGSA-N
MW614.80 g/mol
LogP5.50
Rot. Bonds9

About 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 145124722) has the molecular formula C34H46N8O3 and a molecular weight of 614.80 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
PubChem CID145124722
Molecular FormulaC34H46N8O3
Molecular Weight614.80 g/mol
Exact Mass614.37
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILESCC(C)(C)c1cc(CC=O)no1.CN.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCC(NC)CC1
InChIInChI=1S/C24H28N6O.C9H13NO2.CH5N/c1-27-17-9-11-18(12-10-17)30-24-21(23(26)28-15-29-24)22(25)16-7-13-20(14-8-16)31-19-5-3-2-4-6-19;1-9(2,3)8-6-7(4-5-11)10-12-8;1-2/h2-8,13-15,17-18,25,27H,9-12H2,1H3,(H3,26,28,29,30);5-6H,4H2,1-3H3;2H2,1H3/b25-22+;;
InChIKeyVKGTZVQSCKBGNM-RAUWIDEGSA-N
XLogP5.50
TPSA178.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 55.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine 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

2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
CID 145124779
tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-[1-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane;1,2-xylene
CID 167480038
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 145124722) is 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is CC(C)(C)c1cc(CC=O)no1.CN.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCC(NC)CC1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is VKGTZVQSCKBGNM-RAUWIDEGSA-N. The full InChI is InChI=1S/C24H28N6O.C9H13NO2.CH5N/c1-27-17-9-11-18(12-10-17)30-24-21(23(26)28-15-29-24)22(25)16-7-13-20(14-8-16)31-19-5-3-2-4-6-19;1-9(2,3)8-6-7(4-5-11)10-12-8;1-2/h2-8,13-15,17-18,25,27H,9-12H2,1H3,(H3,26,28,29,30);5-6H,4H2,1-3H3;2H2,1H3/b25-22+;;.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 614.80 g/mol, XLogP of 5.50, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145124722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).