(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

C20H23N5O2 — CID 136774630

IUPAC(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
SMILESCOc1ccccc1NC1=N[C@H]([C@@H]2CC=CCC2)n2c(nc(C)cc2=O)N1
InChIInChI=1S/C20H23N5O2/c1-13-12-17(26)25-18(14-8-4-3-5-9-14)23-19(24-20(25)21-13)22-15-10-6-7-11-16(15)27-2/h3-4,6-7,10-12,14,18H,5,8-9H2,1-2H3,(H2,21,22,23,24)/t14-,18+/m1/s1
InChIKeyXHOZLZUFCDMFET-KDOFPFPSSA-N
MW365.44 g/mol
LogP3.31
Rot. Bonds3

About (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

(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 (PubChem CID 136774630) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136774630
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(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
SMILESCOc1ccccc1NC1=N[C@H]([C@@H]2CC=CCC2)n2c(nc(C)cc2=O)N1
InChIInChI=1S/C20H23N5O2/c1-13-12-17(26)25-18(14-8-4-3-5-9-14)23-19(24-20(25)21-13)22-15-10-6-7-11-16(15)27-2/h3-4,6-7,10-12,14,18H,5,8-9H2,1-2H3,(H2,21,22,23,24)/t14-,18+/m1/s1
InChIKeyXHOZLZUFCDMFET-KDOFPFPSSA-N
XLogP3.31
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230
(4S)-2-(2-methoxyanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135601553
2-(2-methoxyanilino)-8-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838573
(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
2-(2,3-dimethylanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135584843
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
(4R)-4-[(1S)-cyclohex-3-en-1-yl]-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896488
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
(4R)-2-(cyclohexylamino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136835925
(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768778
(4R)-2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135774885
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135629035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1NC1=N[C@H]([C@@H]2CC=CCC2)n2c(nc(C)cc2=O)N1.
What is the InChIKey of (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?
The InChIKey is XHOZLZUFCDMFET-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-12-17(26)25-18(14-8-4-3-5-9-14)23-19(24-20(25)21-13)22-15-10-6-7-11-16(15)27-2/h3-4,6-7,10-12,14,18H,5,8-9H2,1-2H3,(H2,21,22,23,24)/t14-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 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]-2-(2-methoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136774630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).