methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate

C14H12ClN3O3 — CID 110861800

IUPACmethyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncnc2C)c1
InChIInChI=1S/C14H12ClN3O3/c1-8-10(6-16-7-17-8)13(19)18-12-5-9(14(20)21-2)3-4-11(12)15/h3-7H,1-2H3,(H,18,19)
InChIKeyXAYXKMGTLLDUEQ-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.48
Rot. Bonds3

About methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate

methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate (PubChem CID 110861800) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate
PubChem CID110861800
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Namemethyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncnc2C)c1
InChIInChI=1S/C14H12ClN3O3/c1-8-10(6-16-7-17-8)13(19)18-12-5-9(14(20)21-2)3-4-11(12)15/h3-7H,1-2H3,(H,18,19)
InChIKeyXAYXKMGTLLDUEQ-UHFFFAOYSA-N
XLogP2.48
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
N-(3,4-dichlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110863958
methyl 4-chloro-3-[(2-methoxybenzoyl)amino]benzoate
CID 926199
methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
CID 110861825
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-chlorobenzoate
CID 106852836
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 4-chloro-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]benzoate
CID 78839848
methyl 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-chlorobenzoate
CID 62794444
methyl 3-[[5-(butylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109180960
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
methyl 4-chloro-3-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696223
methyl 4-chloro-3-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 92679714

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate (CID 110861800) is methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cncnc2C)c1.
What is the InChIKey of methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate?
The InChIKey is XAYXKMGTLLDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-8-10(6-16-7-17-8)13(19)18-12-5-9(14(20)21-2)3-4-11(12)15/h3-7H,1-2H3,(H,18,19).
What are the key properties of methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate has a molecular weight of 305.72 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 110861800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).