methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate

C20H19ClN4O3 — CID 112905031

IUPACmethyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3cc(C)ccc3OC)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-4-7-17(27-2)16(10-12)23-18-8-9-22-20(25-18)24-15-11-13(19(26)28-3)5-6-14(15)21/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyYRYWUXDSERUWIW-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112905031) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112905031
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3cc(C)ccc3OC)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-4-7-17(27-2)16(10-12)23-18-8-9-22-20(25-18)24-15-11-13(19(26)28-3)5-6-14(15)21/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyYRYWUXDSERUWIW-UHFFFAOYSA-N
XLogP4.72
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(2,5-dichlorophenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905091
methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905029
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902498
4-N-(4-chloro-2-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112903990
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate (CID 112905031) is methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nccc(Nc3cc(C)ccc3OC)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YRYWUXDSERUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-4-7-17(27-2)16(10-12)23-18-8-9-22-20(25-18)24-15-11-13(19(26)28-3)5-6-14(15)21/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112905031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).