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

C19H15ClN4O3 — CID 109316787

IUPACmethyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C19H15ClN4O3/c1-27-18(26)12-5-4-6-13(11-12)22-19-21-10-9-16(24-19)17(25)23-15-8-3-2-7-14(15)20/h2-11H,1H3,(H,23,25)(H,21,22,24)
InChIKeyNIGIXYVNKDKXSY-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.91
Rot. Bonds5

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

methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109316787) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109316787
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Namemethyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C19H15ClN4O3/c1-27-18(26)12-5-4-6-13(11-12)22-19-21-10-9-16(24-19)17(25)23-15-8-3-2-7-14(15)20/h2-11H,1H3,(H,23,25)(H,21,22,24)
InChIKeyNIGIXYVNKDKXSY-UHFFFAOYSA-N
XLogP3.91
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[(2-chlorophenyl)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
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109316799
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891
2-(3-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316816
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
N-(2,3-dichlorophenyl)-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109313884
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
N-(2-chlorophenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109316775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109316787) is methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)Nc3ccccc3Cl)n2)c1.
What is the InChIKey of methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is NIGIXYVNKDKXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-27-18(26)12-5-4-6-13(11-12)22-19-21-10-9-16(24-19)17(25)23-15-8-3-2-7-14(15)20/h2-11H,1H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 382.81 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109316787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).