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

C18H20ClN5O — CID 135896482

IUPAC(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O/c1-12-11-15(25)24-16(13-5-7-14(19)8-6-13)21-17(22-18(24)20-12)23-9-3-2-4-10-23/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyFPMYHLALALJGOX-INIZCTEOSA-N
MW357.85 g/mol
LogP3.02
Rot. Bonds1

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

(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135896482) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-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-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135896482
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O/c1-12-11-15(25)24-16(13-5-7-14(19)8-6-13)21-17(22-18(24)20-12)23-9-3-2-4-10-23/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyFPMYHLALALJGOX-INIZCTEOSA-N
XLogP3.02
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823972
(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
(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)-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-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823919
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
(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
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
(4R)-8-methyl-4-[4-(3-methylbutoxy)phenyl]-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768749
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
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-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-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135896482) is (4S)-4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is FPMYHLALALJGOX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-12-11-15(25)24-16(13-5-7-14(19)8-6-13)21-17(22-18(24)20-12)23-9-3-2-4-10-23/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 357.85 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135896482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).