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

C20H17ClN4O3 — CID 112850075

IUPACmethyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3cccc(Cl)c3)nc(C)n2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-22-17(11-18(23-12)24-16-8-4-6-14(21)10-16)19(26)25-15-7-3-5-13(9-15)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyNDTNPKVLYVWPOC-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

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

methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 112850075) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID112850075
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(Nc3cccc(Cl)c3)nc(C)n2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-22-17(11-18(23-12)24-16-8-4-6-14(21)10-16)19(26)25-15-7-3-5-13(9-15)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyNDTNPKVLYVWPOC-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-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
N-(3-chlorophenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850112
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112848978
6-(3-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849930
6-(3-methoxyanilino)-N-(3-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850479
methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109361689
methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365116
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846398
6-(3-acetylanilino)-N-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849053
methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878168

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 112850075) is methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(Nc3cccc(Cl)c3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is NDTNPKVLYVWPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-22-17(11-18(23-12)24-16-8-4-6-14(21)10-16)19(26)25-15-7-3-5-13(9-15)20(27)28-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-(3-chloroanilino)-2-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 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 112850075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).