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

C19H23N5O3 — CID 136800633

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1cc([C@H]2N=C(N3CCCCC3)Nc3nc(C)cc(=O)n32)ccc1O
InChIInChI=1S/C19H23N5O3/c1-12-10-16(26)24-17(13-6-7-14(25)15(11-13)27-2)21-18(22-19(24)20-12)23-8-4-3-5-9-23/h6-7,10-11,17,25H,3-5,8-9H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyCONRXHSNBFNAOX-KRWDZBQOSA-N
MW369.43 g/mol
LogP2.08
Rot. Bonds2

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

(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136800633) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136800633
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1cc([C@H]2N=C(N3CCCCC3)Nc3nc(C)cc(=O)n32)ccc1O
InChIInChI=1S/C19H23N5O3/c1-12-10-16(26)24-17(13-6-7-14(25)15(11-13)27-2)21-18(22-19(24)20-12)23-8-4-3-5-9-23/h6-7,10-11,17,25H,3-5,8-9H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyCONRXHSNBFNAOX-KRWDZBQOSA-N
XLogP2.08
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(2-hydroxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800632
(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)-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)-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-(dimethylamino)phenyl]-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768772
(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)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768778
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-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786451
ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455887

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1cc([C@H]2N=C(N3CCCCC3)Nc3nc(C)cc(=O)n32)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is CONRXHSNBFNAOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12-10-16(26)24-17(13-6-7-14(25)15(11-13)27-2)21-18(22-19(24)20-12)23-8-4-3-5-9-23/h6-7,10-11,17,25H,3-5,8-9H2,1-2H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 369.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136800633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).