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

C20H18N4O3 — CID 109313951

IUPACmethyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C20H18N4O3/c1-13-5-3-7-15(11-13)22-18(25)17-9-10-21-20(24-17)23-16-8-4-6-14(12-16)19(26)27-2/h3-12H,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyYLYIQCXRTWWQKC-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.57
Rot. Bonds5

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

methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109313951) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109313951
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C20H18N4O3/c1-13-5-3-7-15(11-13)22-18(25)17-9-10-21-20(24-17)23-16-8-4-6-14(12-16)19(26)27-2/h3-12H,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyYLYIQCXRTWWQKC-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 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
2-anilino-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313397
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
2-(4-chloroanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313921
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-[[4-(3,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219979
N-(3,5-dimethylphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109315201
N-(3-acetylphenyl)-2-anilinopyrimidine-4-carboxamide
CID 109313448
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109313951) is methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)Nc3cccc(C)c3)n2)c1.
What is the InChIKey of methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is YLYIQCXRTWWQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-5-3-7-15(11-13)22-18(25)17-9-10-21-20(24-17)23-16-8-4-6-14(12-16)19(26)27-2/h3-12H,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-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 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109313951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).