1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide

C23H32N6O — CID 108805731

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
SMILESCc1cc(C)nc(N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)n1
InChIInChI=1S/C23H32N6O/c1-17-16-18(2)25-23(24-17)29-10-8-19(9-11-29)22(30)26-20-4-6-21(7-5-20)28-14-12-27(3)13-15-28/h4-7,16,19H,8-15H2,1-3H3,(H,26,30)
InChIKeyHKGIVISYOSPOPX-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.70
Rot. Bonds4

About 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide

1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 108805731) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID108805731
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
SMILESCc1cc(C)nc(N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)n1
InChIInChI=1S/C23H32N6O/c1-17-16-18(2)25-23(24-17)29-10-8-19(9-11-29)22(30)26-20-4-6-21(7-5-20)28-14-12-27(3)13-15-28/h4-7,16,19H,8-15H2,1-3H3,(H,26,30)
InChIKeyHKGIVISYOSPOPX-UHFFFAOYSA-N
XLogP2.70
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.70
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

1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 108741161
N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223264
N-(2,3-dihydro-1H-inden-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 648454
[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate
CID 108793930
N-[4-[(2S)-butan-2-yl]phenyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 7435408
1-(4,6-dimethylpyrimidin-2-yl)-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108805765
N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide
CID 110862464
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
1-(4-aminophenyl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 39446044
2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]-5-methylbenzoic acid
CID 108805793
N-(2-bromo-4-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 108805686
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide (CID 108805731) is 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide is Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is HKGIVISYOSPOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-17-16-18(2)25-23(24-17)29-10-8-19(9-11-29)22(30)26-20-4-6-21(7-5-20)28-14-12-27(3)13-15-28/h4-7,16,19H,8-15H2,1-3H3,(H,26,30).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide?
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 108805731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).