N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C27H33N5O4 — CID 76511394

IUPACN-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCCC(C(=O)NCc4cccc(C)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C27H33N5O4/c1-18-7-5-8-19(13-18)16-29-26(33)20-9-6-12-32(17-20)24-10-11-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyOZNRQZFKHOJXCQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.09
Rot. Bonds9

About N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 76511394) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID76511394
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC NameN-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCCC(C(=O)NCc4cccc(C)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C27H33N5O4/c1-18-7-5-8-19(13-18)16-29-26(33)20-9-6-12-32(17-20)24-10-11-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyOZNRQZFKHOJXCQ-UHFFFAOYSA-N
XLogP4.09
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76510733
(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 54596951
(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 57326994
(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326601
N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide
CID 67479422
1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 123656604
N-[(3-methoxy-4-methylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51091928
(3S)-N-[(3-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452514
1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 45172556
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 76511394) is N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4cccc(C)c4)C3)n2)cc(OC)c1OC.
What is the InChIKey of N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is OZNRQZFKHOJXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18-7-5-8-19(13-18)16-29-26(33)20-9-6-12-32(17-20)24-10-11-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 76511394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).