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

C14H12N4O2 — CID 110383551

IUPACmethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C#N)n1
InChIInChI=1S/C14H12N4O2/c1-9-7-10(8-15)17-14(16-9)18-12-6-4-3-5-11(12)13(19)20-2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyOMPSEQNFVXRXAH-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.19
Rot. Bonds3

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

methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate (PubChem CID 110383551) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
PubChem CID110383551
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Namemethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C#N)n1
InChIInChI=1S/C14H12N4O2/c1-9-7-10(8-15)17-14(16-9)18-12-6-4-3-5-11(12)13(19)20-2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyOMPSEQNFVXRXAH-UHFFFAOYSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoate
CID 108778455
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
methyl 2-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322231
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383536
methyl 2-[[4-(cyclohexylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322901
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carbonitrile
CID 110383544

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate (CID 110383551) is methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(C#N)n1.
What is the InChIKey of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
The InChIKey is OMPSEQNFVXRXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-7-10(8-15)17-14(16-9)18-12-6-4-3-5-11(12)13(19)20-2/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate?
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate has a molecular weight of 268.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 110383551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).