(4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C23H34N6O — CID 136800679

IUPAC(4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCC(N3CCCCC3)CC1)=N[C@@H]2[C@@H]1CC=CCC1
InChIInChI=1S/C23H34N6O/c1-17-16-20(30)29-21(18-8-4-2-5-9-18)25-22(26-23(29)24-17)28-14-10-19(11-15-28)27-12-6-3-7-13-27/h2,4,16,18-19,21H,3,5-15H2,1H3,(H,24,25,26)/t18-,21+/m1/s1
InChIKeyGSIKTTRSOHBPIU-NQIIRXRSSA-N
MW410.57 g/mol
LogP3.14
Rot. Bonds2

About (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

(4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136800679) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136800679
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name(4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCC(N3CCCCC3)CC1)=N[C@@H]2[C@@H]1CC=CCC1
InChIInChI=1S/C23H34N6O/c1-17-16-20(30)29-21(18-8-4-2-5-9-18)25-22(26-23(29)24-17)28-14-10-19(11-15-28)27-12-6-3-7-13-27/h2,4,16,18-19,21H,3,5-15H2,1H3,(H,24,25,26)/t18-,21+/m1/s1
InChIKeyGSIKTTRSOHBPIU-NQIIRXRSSA-N
XLogP3.14
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 136800679) is (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCC(N3CCCCC3)CC1)=N[C@@H]2[C@@H]1CC=CCC1.
What is the InChIKey of (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is GSIKTTRSOHBPIU-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H34N6O/c1-17-16-20(30)29-21(18-8-4-2-5-9-18)25-22(26-23(29)24-17)28-14-10-19(11-15-28)27-12-6-3-7-13-27/h2,4,16,18-19,21H,3,5-15H2,1H3,(H,24,25,26)/t18-,21+/m1/s1.
What are the key properties of (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 410.57 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136800679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).