N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide

C26H30N4O3 — CID 135601924

IUPACN-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc(CN4CCCCC4)cc3)[nH]c(=O)c2O)cc1C
InChIInChI=1S/C26H30N4O3/c1-17-6-7-20(14-18(17)2)15-27-25(32)22-23(31)26(33)29-24(28-22)21-10-8-19(9-11-21)16-30-12-4-3-5-13-30/h6-11,14,31H,3-5,12-13,15-16H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyZOGGLQMSAYSEGX-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.68
Rot. Bonds6

About N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide

N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide (PubChem CID 135601924) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide
PubChem CID135601924
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc(CN4CCCCC4)cc3)[nH]c(=O)c2O)cc1C
InChIInChI=1S/C26H30N4O3/c1-17-6-7-20(14-18(17)2)15-27-25(32)22-23(31)26(33)29-24(28-22)21-10-8-19(9-11-21)16-30-12-4-3-5-13-30/h6-11,14,31H,3-5,12-13,15-16H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyZOGGLQMSAYSEGX-UHFFFAOYSA-N
XLogP3.68
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(2-methylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601952
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 135601961
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602033
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-2-(4-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54711752
3-fluoro-4-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8546489
2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135971656
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
5-hydroxy-N-[(4-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601762
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680245
2-(3-bromo-4-methylphenyl)-5-hydroxy-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137314858
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide (CID 135601924) is N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccc(CN4CCCCC4)cc3)[nH]c(=O)c2O)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is ZOGGLQMSAYSEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17-6-7-20(14-18(17)2)15-27-25(32)22-23(31)26(33)29-24(28-22)21-10-8-19(9-11-21)16-30-12-4-3-5-13-30/h6-11,14,31H,3-5,12-13,15-16H2,1-2H3,(H,27,32)(H,28,29,33).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-6-oxo-2-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).