methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H17ClN4O3 — CID 109269162

IUPACmethyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccc(C)c(Cl)c3)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-6-7-16(9-17(12)21)24-18(26)14-10-22-20(23-11-14)25-15-5-3-4-13(8-15)19(27)28-2/h3-11H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyKLPDAQCOCFEXSE-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109269162) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109269162
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccc(C)c(Cl)c3)cn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-6-7-16(9-17(12)21)24-18(26)14-10-22-20(23-11-14)25-15-5-3-4-13(8-15)19(27)28-2/h3-11H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyKLPDAQCOCFEXSE-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3-chloro-4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109269197
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269147
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266930
methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109265533
N-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide
CID 109269153
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267789
N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
CID 109268746

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109269162) is methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccc(C)c(Cl)c3)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is KLPDAQCOCFEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-6-7-16(9-17(12)21)24-18(26)14-10-22-20(23-11-14)25-15-5-3-4-13(8-15)19(27)28-2/h3-11H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109269162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).