methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate

C19H22N4O3 — CID 109355205

IUPACmethyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)N3CCCC(C)C3)ncn2)c1
InChIInChI=1S/C19H22N4O3/c1-13-5-4-8-23(11-13)18(24)16-10-17(21-12-20-16)22-15-7-3-6-14(9-15)19(25)26-2/h3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,20,21,22)
InChIKeyVPQVWVYJEWUQMI-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds4

About methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109355205) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109355205
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)N3CCCC(C)C3)ncn2)c1
InChIInChI=1S/C19H22N4O3/c1-13-5-4-8-23(11-13)18(24)16-10-17(21-12-20-16)22-15-7-3-6-14(9-15)19(25)26-2/h3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,20,21,22)
InChIKeyVPQVWVYJEWUQMI-UHFFFAOYSA-N
XLogP2.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
(3-methylpiperidin-1-yl)-[6-(2-phenoxyanilino)pyrimidin-4-yl]methanone
CID 109355229
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109351298
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 4-[[6-(3-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109099751
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate (CID 109355205) is methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)N3CCCC(C)C3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VPQVWVYJEWUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-5-4-8-23(11-13)18(24)16-10-17(21-12-20-16)22-15-7-3-6-14(9-15)19(25)26-2/h3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109355205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).