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

C28H35N5O4 — CID 67479042

IUPAC6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N(Cc3ccc(C)cc3)C(=O)C3CCC(C)NC3)n2)cc(OC)c1OC
InChIInChI=1S/C28H35N5O4/c1-18-6-9-20(10-7-18)17-33(27(34)21-11-8-19(2)30-16-21)25-12-13-29-28(32-25)31-22-14-23(35-3)26(37-5)24(15-22)36-4/h6-7,9-10,12-15,19,21,30H,8,11,16-17H2,1-5H3,(H,29,31,32)
InChIKeyGTXRRMXIUCKAHI-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.48
Rot. Bonds9

About 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 67479042) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID67479042
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N(Cc3ccc(C)cc3)C(=O)C3CCC(C)NC3)n2)cc(OC)c1OC
InChIInChI=1S/C28H35N5O4/c1-18-6-9-20(10-7-18)17-33(27(34)21-11-8-19(2)30-16-21)25-12-13-29-28(32-25)31-22-14-23(35-3)26(37-5)24(15-22)36-4/h6-7,9-10,12-15,19,21,30H,8,11,16-17H2,1-5H3,(H,29,31,32)
InChIKeyGTXRRMXIUCKAHI-UHFFFAOYSA-N
XLogP4.48
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 67479042) is 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N(Cc3ccc(C)cc3)C(=O)C3CCC(C)NC3)n2)cc(OC)c1OC.
What is the InChIKey of 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is GTXRRMXIUCKAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-18-6-9-20(10-7-18)17-33(27(34)21-11-8-19(2)30-16-21)25-12-13-29-28(32-25)31-22-14-23(35-3)26(37-5)24(15-22)36-4/h6-7,9-10,12-15,19,21,30H,8,11,16-17H2,1-5H3,(H,29,31,32).
What are the key properties of 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylphenyl)methyl]-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 67479042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).