methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate

C19H21ClN4O3 — CID 109342274

IUPACmethyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(N3CCC(C)CC3)ncn2)c1
InChIInChI=1S/C19H21ClN4O3/c1-12-5-7-24(8-6-12)17-10-16(21-11-22-17)18(25)23-15-9-13(19(26)27-2)3-4-14(15)20/h3-4,9-12H,5-8H2,1-2H3,(H,23,25)
InChIKeyCVLPJUCISQFHNL-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109342274) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109342274
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Namemethyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(N3CCC(C)CC3)ncn2)c1
InChIInChI=1S/C19H21ClN4O3/c1-12-5-7-24(8-6-12)17-10-16(21-11-22-17)18(25)23-15-9-13(19(26)27-2)3-4-14(15)20/h3-4,9-12H,5-8H2,1-2H3,(H,23,25)
InChIKeyCVLPJUCISQFHNL-UHFFFAOYSA-N
XLogP3.41
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342307
N-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342253
N-(4-acetylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342268
methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112885194
methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
CID 109125990
6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338836
N-(4-bromophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342251
N-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342239
N-(2,5-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152595
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408
4-chloro-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 90545984
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (CID 109342274) is methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cc(N3CCC(C)CC3)ncn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is CVLPJUCISQFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-12-5-7-24(8-6-12)17-10-16(21-11-22-17)18(25)23-15-9-13(19(26)27-2)3-4-14(15)20/h3-4,9-12H,5-8H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 388.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109342274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).