methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

C20H18N4O3 — CID 109356166

IUPACmethyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2cccc(C)c2)ncn1
InChIInChI=1S/C20H18N4O3/c1-13-6-5-7-14(10-13)23-19(25)17-11-18(22-12-21-17)24-16-9-4-3-8-15(16)20(26)27-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyCJJCSOZQFFHXIP-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.57
Rot. Bonds5

About methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109356166) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109356166
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2cccc(C)c2)ncn1
InChIInChI=1S/C20H18N4O3/c1-13-6-5-7-14(10-13)23-19(25)17-11-18(22-12-21-17)24-16-9-4-3-8-15(16)20(26)27-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyCJJCSOZQFFHXIP-UHFFFAOYSA-N
XLogP3.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358852
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359485
6-(2-cyanoanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109356188
6-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355798
methyl 2-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358805
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109346993
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
6-methoxy-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 121167293
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
N-(3,4-difluorophenyl)-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109356120

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109356166) is methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)Nc2cccc(C)c2)ncn1.
What is the InChIKey of methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is CJJCSOZQFFHXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-6-5-7-14(10-13)23-19(25)17-11-18(22-12-21-17)24-16-9-4-3-8-15(16)20(26)27-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109356166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).