2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide

C22H30N6O — CID 109265024

IUPAC2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cnc(N4CCCCCC4)nc3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-21(29)18-16-23-22(24-17-18)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,25,29)
InChIKeyNVIIKRPEMZXACB-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.86
Rot. Bonds4

About 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide

2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide (PubChem CID 109265024) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
PubChem CID109265024
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cnc(N4CCCCCC4)nc3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-21(29)18-16-23-22(24-17-18)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,25,29)
InChIKeyNVIIKRPEMZXACB-UHFFFAOYSA-N
XLogP2.86
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109250972
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010
2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109264979
N-(4-methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250209
N-phenyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109261157
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
2-(tert-butylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109263034
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide (CID 109265024) is 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide is CN1CCN(c2ccc(NC(=O)c3cnc(N4CCCCCC4)nc3)cc2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is NVIIKRPEMZXACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-26-12-14-27(15-13-26)20-8-6-19(7-9-20)25-21(29)18-16-23-22(24-17-18)28-10-4-2-3-5-11-28/h6-9,16-17H,2-5,10-15H2,1H3,(H,25,29).
What are the key properties of 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109265024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).