(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C26H29N5O — CID 136800544

IUPAC(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc([C@H]2N=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C26H29N5O/c1-18-8-10-22(11-9-18)24-28-25(29-26-27-19(2)16-23(32)31(24)26)30-14-12-21(13-15-30)17-20-6-4-3-5-7-20/h3-11,16,21,24H,12-15,17H2,1-2H3,(H,27,28,29)/t24-/m0/s1
InChIKeyQOADTGNUCNDQGG-DEOSSOPVSA-N
MW427.55 g/mol
LogP4.14
Rot. Bonds3

About (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136800544) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136800544
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc([C@H]2N=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C26H29N5O/c1-18-8-10-22(11-9-18)24-28-25(29-26-27-19(2)16-23(32)31(24)26)30-14-12-21(13-15-30)17-20-6-4-3-5-7-20/h3-11,16,21,24H,12-15,17H2,1-2H3,(H,27,28,29)/t24-/m0/s1
InChIKeyQOADTGNUCNDQGG-DEOSSOPVSA-N
XLogP4.14
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(4R)-4-(2-hydroxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800632
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203
(4R)-4-(2-hydroxyphenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768747
(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136861383
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
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
2-(4-benzylpiperidin-1-yl)-1H-pyrimidine-4,6-dione
CID 139214607

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc([C@H]2N=C(N3CCC(Cc4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QOADTGNUCNDQGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N5O/c1-18-8-10-22(11-9-18)24-28-25(29-26-27-19(2)16-23(32)31(24)26)30-14-12-21(13-15-30)17-20-6-4-3-5-7-20/h3-11,16,21,24H,12-15,17H2,1-2H3,(H,27,28,29)/t24-/m0/s1.
What are the key properties of (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 427.55 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136800544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).