methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109337055

IUPACmethyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-12-10-17(25-20(22-12)24-16-5-3-4-14(21)11-16)18(26)23-15-8-6-13(7-9-15)19(27)28-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyWTPLYNFVMJRCEZ-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109337055) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109337055
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H17ClN4O3/c1-12-10-17(25-20(22-12)24-16-5-3-4-14(21)11-16)18(26)23-15-8-6-13(7-9-15)19(27)28-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyWTPLYNFVMJRCEZ-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

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Related Compounds

2-(3-chloroanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336307
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
N-(3-acetylphenyl)-2-(3-chloroanilino)-6-methylpyrimidine-4-carboxamide
CID 109337049
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
N-(3-chlorophenyl)-6-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109336543
2-(3-acetylanilino)-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337165
methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332677
2-(3-methoxyanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334663
2-(3-chloroanilino)-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337046
2-anilino-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334524
2-(4-acetylanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109337055) is methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)nc(Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is WTPLYNFVMJRCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-10-17(25-20(22-12)24-16-5-3-4-14(21)11-16)18(26)23-15-8-6-13(7-9-15)19(27)28-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]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-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109337055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).