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

C19H17ClN4O3 — CID 112904407

IUPACmethyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C19H17ClN4O3/c1-26-16-8-7-12(20)11-15(16)23-19-21-10-9-17(24-19)22-14-6-4-3-5-13(14)18(25)27-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyXPYNFUNPIUWBLV-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.41
Rot. Bonds6

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

methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112904407) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112904407
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Namemethyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C19H17ClN4O3/c1-26-16-8-7-12(20)11-15(16)23-19-21-10-9-17(24-19)22-14-6-4-3-5-13(14)18(25)27-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyXPYNFUNPIUWBLV-UHFFFAOYSA-N
XLogP4.41
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
2-N-(2-tert-butylphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903352
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
2-N-(5-chloro-2-methoxyphenyl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903920
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903886
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904430
4-N-(5-chloro-2-methoxyphenyl)-2-N-(4-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112904018
N-[3-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112904405
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904387
4-N-(2,5-dichlorophenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 112904407) is methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(Nc2cc(Cl)ccc2OC)n1.
What is the InChIKey of methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XPYNFUNPIUWBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-26-16-8-7-12(20)11-15(16)23-19-21-10-9-17(24-19)22-14-6-4-3-5-13(14)18(25)27-2/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 384.82 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112904407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).