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

C26H30N4O3 — CID 53071367

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(c3ccnc(-c4ccc(C)cc4)n3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-18-6-8-19(9-7-18)25-27-13-12-24(29-25)30-14-4-5-20(17-30)26(31)28-16-21-15-22(32-2)10-11-23(21)33-3/h6-13,15,20H,4-5,14,16-17H2,1-3H3,(H,28,31)
InChIKeyCJNJBDLGDCEZDJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.00
Rot. Bonds7

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

N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 53071367) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID53071367
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)C2CCCN(c3ccnc(-c4ccc(C)cc4)n3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-18-6-8-19(9-7-18)25-27-13-12-24(29-25)30-14-4-5-20(17-30)26(31)28-16-21-15-22(32-2)10-11-23(21)33-3/h6-13,15,20H,4-5,14,16-17H2,1-3H3,(H,28,31)
InChIKeyCJNJBDLGDCEZDJ-UHFFFAOYSA-N
XLogP4.00
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071409
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
(3S)-N-[(2-methylphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055787
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53078127
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 90519752
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876918
(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876919
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 95055741
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 53071367) is N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is COc1ccc(OC)c(CNC(=O)C2CCCN(c3ccnc(-c4ccc(C)cc4)n3)C2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is CJNJBDLGDCEZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-6-8-19(9-7-18)25-27-13-12-24(29-25)30-14-4-5-20(17-30)26(31)28-16-21-15-22(32-2)10-11-23(21)33-3/h6-13,15,20H,4-5,14,16-17H2,1-3H3,(H,28,31).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53071367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).