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

C22H30N6O — CID 109250972

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cn2)CC1
InChIInChI=1S/C22H30N6O/c1-17-7-9-28(10-8-17)22-23-15-18(16-24-22)21(29)25-19-3-5-20(6-4-19)27-13-11-26(2)12-14-27/h3-6,15-17H,7-14H2,1-2H3,(H,25,29)
InChIKeyCAVCUVNZZPUNRJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.72
Rot. Bonds4

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 109250972) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
PubChem CID109250972
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cn2)CC1
InChIInChI=1S/C22H30N6O/c1-17-7-9-28(10-8-17)22-23-15-18(16-24-22)21(29)25-19-3-5-20(6-4-19)27-13-11-26(2)12-14-27/h3-6,15-17H,7-14H2,1-2H3,(H,25,29)
InChIKeyCAVCUVNZZPUNRJ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
N-(4-ethylphenyl)-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109250918
2-(cyclopentylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109249860
1-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 9303499
N-phenyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109261157
2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109263588
N-[4-(4-methylpiperidin-1-yl)phenyl]thiophene-3-carboxamide
CID 9303445
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109270345
2-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoacetamide
CID 108984409
N-[4-(4-methylpiperidin-1-yl)phenyl]-6-(2-methylpropylamino)pyridine-3-carboxamide
CID 109151851
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 109250972) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide is CC1CCN(c2ncc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cn2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is CAVCUVNZZPUNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-17-7-9-28(10-8-17)22-23-15-18(16-24-22)21(29)25-19-3-5-20(6-4-19)27-13-11-26(2)12-14-27/h3-6,15-17H,7-14H2,1-2H3,(H,25,29).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109250972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).