N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide

C22H30N6O — CID 109355106

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
SMILESCC1CCCN(c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)ncn2)C1
InChIInChI=1S/C22H30N6O/c1-17-4-3-9-28(15-17)21-14-20(23-16-24-21)22(29)25-18-5-7-19(8-6-18)27-12-10-26(2)11-13-27/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3,(H,25,29)
InChIKeyPBJHXYYLCZTFGC-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.72
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109355106) 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]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
PubChem CID109355106
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
SMILESCC1CCCN(c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)ncn2)C1
InChIInChI=1S/C22H30N6O/c1-17-4-3-9-28(15-17)21-14-20(23-16-24-21)22(29)25-18-5-7-19(8-6-18)27-12-10-26(2)11-13-27/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3,(H,25,29)
InChIKeyPBJHXYYLCZTFGC-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'}

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Related Compounds

N-(4-acetamidophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355094
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109355558
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355075
N-(3,4-difluorophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355141
4-(3-methylpiperidin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109218267
6-(3-methylpiperidin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridazine-3-carboxamide
CID 109125996
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
6-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340461
N-(4-bromophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342251
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 109006520

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide (CID 109355106) is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide is CC1CCCN(c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)ncn2)C1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is PBJHXYYLCZTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-17-4-3-9-28(15-17)21-14-20(23-16-24-21)22(29)25-18-5-7-19(8-6-18)27-12-10-26(2)11-13-27/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3,(H,25,29).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-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]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109355106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).