(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

C24H30N6O2 — CID 136823961

IUPAC(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
SMILESCOc1ccc(N2CCN(C3=N[C@@H]([C@@H]4CC=CCC4)n4c(nc(C)cc4=O)N3)CC2)cc1
InChIInChI=1S/C24H30N6O2/c1-17-16-21(31)30-22(18-6-4-3-5-7-18)26-23(27-24(30)25-17)29-14-12-28(13-15-29)19-8-10-20(32-2)11-9-19/h3-4,8-11,16,18,22H,5-7,12-15H2,1-2H3,(H,25,26,27)/t18-,22-/m1/s1
InChIKeyWDTRXVMVCRYSRY-XMSQKQJNSA-N
MW434.54 g/mol
LogP3.02
Rot. Bonds3

About (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

(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 (PubChem CID 136823961) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136823961
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name(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
SMILESCOc1ccc(N2CCN(C3=N[C@@H]([C@@H]4CC=CCC4)n4c(nc(C)cc4=O)N3)CC2)cc1
InChIInChI=1S/C24H30N6O2/c1-17-16-21(31)30-22(18-6-4-3-5-7-18)26-23(27-24(30)25-17)29-14-12-28(13-15-29)19-8-10-20(32-2)11-9-19/h3-4,8-11,16,18,22H,5-7,12-15H2,1-2H3,(H,25,26,27)/t18-,22-/m1/s1
InChIKeyWDTRXVMVCRYSRY-XMSQKQJNSA-N
XLogP3.02
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135727324
(4R)-8-methyl-4-(4-methylphenyl)-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774632
(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896482
(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)-4-(4-chlorophenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136824244
ethyl (4S,5S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40921415
(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457161
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 16585486

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2CCN(C3=N[C@@H]([C@@H]4CC=CCC4)n4c(nc(C)cc4=O)N3)CC2)cc1.
What is the InChIKey of (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?
The InChIKey is WDTRXVMVCRYSRY-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-17-16-21(31)30-22(18-6-4-3-5-7-18)26-23(27-24(30)25-17)29-14-12-28(13-15-29)19-8-10-20(32-2)11-9-19/h3-4,8-11,16,18,22H,5-7,12-15H2,1-2H3,(H,25,26,27)/t18-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.54 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136823961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).