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

C21H19N5O2 — CID 136768789

IUPAC(4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@H]2c1ccccc1O
InChIInChI=1S/C21H19N5O2/c1-13-12-18(28)26-19(15-7-3-5-9-17(15)27)23-20(24-21(26)22-13)25-11-10-14-6-2-4-8-16(14)25/h2-9,12,19,27H,10-11H2,1H3,(H,22,23,24)/t19-/m1/s1
InChIKeyYBVTYYLTIKLBBJ-LJQANCHMSA-N
MW373.42 g/mol
LogP2.65
Rot. Bonds1

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

(4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136768789) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136768789
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@H]2c1ccccc1O
InChIInChI=1S/C21H19N5O2/c1-13-12-18(28)26-19(15-7-3-5-9-17(15)27)23-20(24-21(26)22-13)25-11-10-14-6-2-4-8-16(14)25/h2-9,12,19,27H,10-11H2,1H3,(H,22,23,24)/t19-/m1/s1
InChIKeyYBVTYYLTIKLBBJ-LJQANCHMSA-N
XLogP2.65
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroindol-1-yl)-4-(3-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135727343
4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135652834
(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
(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)-4-(2-hydroxyphenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768747
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)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230
(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896482
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
(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
1-(4-methoxy-6-methylpyrimidin-2-yl)-2,3-dihydroindole
CID 43817662

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 136768789) is (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@H]2c1ccccc1O.
What is the InChIKey of (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is YBVTYYLTIKLBBJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-12-18(28)26-19(15-7-3-5-9-17(15)27)23-20(24-21(26)22-13)25-11-10-14-6-2-4-8-16(14)25/h2-9,12,19,27H,10-11H2,1H3,(H,22,23,24)/t19-/m1/s1.
What are the key properties of (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 373.42 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2,3-dihydroindol-1-yl)-4-(2-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136768789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).