2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate

C22H24ClN5O3 — CID 22546040

IUPAC2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1N
InChIInChI=1S/C22H24ClN5O3/c1-13(2)11-31-22(29)14-4-7-16(8-5-14)27-20-19(24)21(26-12-25-20)28-17-10-15(23)6-9-18(17)30-3/h4-10,12-13H,11,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyXMQCDVDVPSOJPE-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.02
Rot. Bonds8

About 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22546040) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22546040
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1N
InChIInChI=1S/C22H24ClN5O3/c1-13(2)11-31-22(29)14-4-7-16(8-5-14)27-20-19(24)21(26-12-25-20)28-17-10-15(23)6-9-18(17)30-3/h4-10,12-13H,11,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyXMQCDVDVPSOJPE-UHFFFAOYSA-N
XLogP5.02
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate 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

N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 22546092
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 19143174
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545988
2-methylpropyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149588
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967
2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19149511
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 22546040) is 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate is COc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1N.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XMQCDVDVPSOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-13(2)11-31-22(29)14-4-7-16(8-5-14)27-20-19(24)21(26-12-25-20)28-17-10-15(23)6-9-18(17)30-3/h4-10,12-13H,11,24H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 441.92 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22546040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).