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

C20H17ClN4O3 — CID 109358350

IUPACmethyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)Nc3cccc(Cl)c3C)ncn2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-12-15(21)4-3-5-16(12)25-19(26)17-10-18(23-11-22-17)24-14-8-6-13(7-9-14)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBWBMKPUXDAUGFU-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

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

methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109358350) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109358350
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)Nc3cccc(Cl)c3C)ncn2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-12-15(21)4-3-5-16(12)25-19(26)17-10-18(23-11-22-17)24-14-8-6-13(7-9-14)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBWBMKPUXDAUGFU-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 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358072
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
N-(3-acetylphenyl)-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109358316
N-(2,3-dimethylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357205
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109353885
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109358350) is methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)Nc3cccc(Cl)c3C)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BWBMKPUXDAUGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-15(21)4-3-5-16(12)25-19(26)17-10-18(23-11-22-17)24-14-8-6-13(7-9-14)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-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 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109358350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).