methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate

C19H21ClN6O2 — CID 167082486

IUPACmethyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate
SMILES[H]/N=C(\c1[nH]c2cc(C(=O)OC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C19H21ClN6O2/c1-19(2,3)26-17-12(16(22)23-8-24-17)14(21)15-13(20)10-6-5-9(18(27)28-4)7-11(10)25-15/h5-8,21,25H,1-4H3,(H3,22,23,24,26)/b21-14-
InChIKeyXLMSLOBPQFNXFT-STZFKDTASA-N
MW400.87 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate

methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate (PubChem CID 167082486) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate
PubChem CID167082486
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Namemethyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate
SMILES[H]/N=C(\c1[nH]c2cc(C(=O)OC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C19H21ClN6O2/c1-19(2,3)26-17-12(16(22)23-8-24-17)14(21)15-13(20)10-6-5-9(18(27)28-4)7-11(10)25-15/h5-8,21,25H,1-4H3,(H3,22,23,24,26)/b21-14-
InChIKeyXLMSLOBPQFNXFT-STZFKDTASA-N
XLogP3.61
TPSA129.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate 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-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide
CID 167024107
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
CID 176645169
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 176645174
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
CID 148645761
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 138522710
methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
CID 71092931
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714938
4-N-tert-butyl-5-(2-naphthalen-1-ylethanimidoyl)pyrimidine-4,6-diamine
CID 143571535
methyl 1-amino-4-chloroisoquinoline-6-carboxylate
CID 118660585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate (CID 167082486) is methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate is [H]/N=C(\c1[nH]c2cc(C(=O)OC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C.
What is the InChIKey of methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate?
The InChIKey is XLMSLOBPQFNXFT-STZFKDTASA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-19(2,3)26-17-12(16(22)23-8-24-17)14(21)15-13(20)10-6-5-9(18(27)28-4)7-11(10)25-15/h5-8,21,25H,1-4H3,(H3,22,23,24,26)/b21-14-.
What are the key properties of methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate?
methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate has a molecular weight of 400.87 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate is sourced from PubChem (CID 167082486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).