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

C18H26N6O — CID 135645273

IUPAC4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCN(C)CC1)=NC2C1CC=CCC1
InChIInChI=1S/C18H26N6O/c1-13-12-15(25)24-16(14-6-4-3-5-7-14)20-17(21-18(24)19-13)23-10-8-22(2)9-11-23/h3-4,12,14,16H,5-11H2,1-2H3,(H,19,20,21)
InChIKeyGHOXPNHJKBCMRF-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.44
Rot. Bonds1

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

4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135645273) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135645273
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCN(C)CC1)=NC2C1CC=CCC1
InChIInChI=1S/C18H26N6O/c1-13-12-15(25)24-16(14-6-4-3-5-7-14)20-17(21-18(24)19-13)23-10-8-22(2)9-11-23/h3-4,12,14,16H,5-11H2,1-2H3,(H,19,20,21)
InChIKeyGHOXPNHJKBCMRF-UHFFFAOYSA-N
XLogP1.44
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(1S)-cyclohex-3-en-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823961
(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
(4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-(2-methoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774630
(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896482
(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823919
8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135645235
8-methyl-2-piperidin-1-yl-4-pyridin-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one;hydrochloride
CID 135907575
(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823972
(4R)-8-methyl-4-(4-methylphenyl)-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774632
(4R)-4-(4-chlorophenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136824244
(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800633
(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800544

Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135645273) is 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCN(C)CC1)=NC2C1CC=CCC1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is GHOXPNHJKBCMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13-12-15(25)24-16(14-6-4-3-5-7-14)20-17(21-18(24)19-13)23-10-8-22(2)9-11-23/h3-4,12,14,16H,5-11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 342.45 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-8-methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135645273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).