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

C24H26N6O — CID 136823919

IUPAC(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc([C@@H]2N=C(N3CCN(c4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C24H26N6O/c1-17-8-10-19(11-9-17)22-26-23(27-24-25-18(2)16-21(31)30(22)24)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)/t22-/m1/s1
InChIKeyJFWFDWVZIXKYIQ-JOCHJYFZSA-N
MW414.51 g/mol
LogP3.01
Rot. Bonds2

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

(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136823919) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136823919
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc([C@@H]2N=C(N3CCN(c4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C24H26N6O/c1-17-8-10-19(11-9-17)22-26-23(27-24-25-18(2)16-21(31)30(22)24)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)/t22-/m1/s1
InChIKeyJFWFDWVZIXKYIQ-JOCHJYFZSA-N
XLogP3.01
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-8-methyl-4-(4-methylphenyl)-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774632
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
(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
(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-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-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768772
(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-(2-hydroxyphenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768747
(4R)-4-(2-hydroxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800632
(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-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc([C@@H]2N=C(N3CCN(c4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is JFWFDWVZIXKYIQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-8-10-19(11-9-17)22-26-23(27-24-25-18(2)16-21(31)30(22)24)29-14-12-28(13-15-29)20-6-4-3-5-7-20/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)/t22-/m1/s1.
What are the key properties of (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 414.51 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-methyl-4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136823919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).