methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate

C14H11ClN4O2 — CID 110383554

IUPACmethyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C14H11ClN4O2/c1-8-5-10(7-16)18-14(17-8)19-12-6-9(13(20)21-2)3-4-11(12)15/h3-6H,1-2H3,(H,17,18,19)
InChIKeyXYHKYGHDPUUNCV-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate

methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate (PubChem CID 110383554) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
PubChem CID110383554
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Namemethyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C14H11ClN4O2/c1-8-5-10(7-16)18-14(17-8)19-12-6-9(13(20)21-2)3-4-11(12)15/h3-6H,1-2H3,(H,17,18,19)
InChIKeyXYHKYGHDPUUNCV-UHFFFAOYSA-N
XLogP2.84
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-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

methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928800
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
2-(2,3-dichloroanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383586
methyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-hydroxybenzoate
CID 108778109
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912534
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile
CID 107545453

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate (CID 110383554) is methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nc(C)cc(C#N)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
The InChIKey is XYHKYGHDPUUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-8-5-10(7-16)18-14(17-8)19-12-6-9(13(20)21-2)3-4-11(12)15/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate has a molecular weight of 302.72 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 110383554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).