N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide

C21H23N7O — CID 109256107

IUPACN-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cnc(N3CCN(c4ncccn4)CC3)nc2)cc1
InChIInChI=1S/C21H23N7O/c1-16-3-5-17(6-4-16)13-24-19(29)18-14-25-21(26-15-18)28-11-9-27(10-12-28)20-22-7-2-8-23-20/h2-8,14-15H,9-13H2,1H3,(H,24,29)
InChIKeyCQWJHXHRCDFHFS-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.83
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 109256107) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID109256107
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC NameN-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cnc(N3CCN(c4ncccn4)CC3)nc2)cc1
InChIInChI=1S/C21H23N7O/c1-16-3-5-17(6-4-16)13-24-19(29)18-14-25-21(26-15-18)28-11-9-27(10-12-28)20-22-7-2-8-23-20/h2-8,14-15H,9-13H2,1H3,(H,24,29)
InChIKeyCQWJHXHRCDFHFS-UHFFFAOYSA-N
XLogP1.83
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(pyridin-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109258550
N-benzyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255251
(2R)-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445607
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
2-(4-acetylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109254741
N-[(4-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254160
N-(furan-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254918
2-(4-acetylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109254754
2-(4-formylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109254470
N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255242
2-(4-acetylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109254753
N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254461

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 109256107) is N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide is Cc1ccc(CNC(=O)c2cnc(N3CCN(c4ncccn4)CC3)nc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is CQWJHXHRCDFHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-16-3-5-17(6-4-16)13-24-19(29)18-14-25-21(26-15-18)28-11-9-27(10-12-28)20-22-7-2-8-23-20/h2-8,14-15H,9-13H2,1H3,(H,24,29).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109256107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).