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

C20H17ClN4O3 — CID 109306111

IUPACmethyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClN4O3/c1-28-19(27)15-4-2-3-5-16(15)24-20-22-11-10-17(25-20)18(26)23-12-13-6-8-14(21)9-7-13/h2-11H,12H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyRIUWCKHCAHZDIK-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.59
Rot. Bonds6

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

methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109306111) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109306111
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClN4O3/c1-28-19(27)15-4-2-3-5-16(15)24-20-22-11-10-17(25-20)18(26)23-12-13-6-8-14(21)9-7-13/h2-11H,12H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyRIUWCKHCAHZDIK-UHFFFAOYSA-N
XLogP3.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309907
methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317304
methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109328805
2-(2-ethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305702
methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109258060
ethyl 2-[[4-(furan-2-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303578
2-(2-ethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307652
2-(2,3-dichloroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305735
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109306111) is methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(C(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is RIUWCKHCAHZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-28-19(27)15-4-2-3-5-16(15)24-20-22-11-10-17(25-20)18(26)23-12-13-6-8-14(21)9-7-13/h2-11H,12H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109306111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).