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

C21H18FN5O — CID 136861383

IUPAC(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C21H18FN5O/c1-13-12-18(28)27-19(15-6-8-16(22)9-7-15)24-20(25-21(27)23-13)26-11-10-14-4-2-3-5-17(14)26/h2-9,12,19H,10-11H2,1H3,(H,23,24,25)/t19-/m0/s1
InChIKeyPOSKFGKTQWBACU-IBGZPJMESA-N
MW375.41 g/mol
LogP3.08
Rot. Bonds1

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

(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136861383) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136861383
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C21H18FN5O/c1-13-12-18(28)27-19(15-6-8-16(22)9-7-15)24-20(25-21(27)23-13)26-11-10-14-4-2-3-5-17(14)26/h2-9,12,19H,10-11H2,1H3,(H,23,24,25)/t19-/m0/s1
InChIKeyPOSKFGKTQWBACU-IBGZPJMESA-N
XLogP3.08
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(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
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
(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
(4S)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896482
(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
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
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644607
(4R)-2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135774885
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135629035
(7R)-2-(2,3-dihydroindol-1-yl)-7-(4-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 41386793

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=N[C@@H]2c1ccc(F)cc1.
What is the InChIKey of (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is POSKFGKTQWBACU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18FN5O/c1-13-12-18(28)27-19(15-6-8-16(22)9-7-15)24-20(25-21(27)23-13)26-11-10-14-4-2-3-5-17(14)26/h2-9,12,19H,10-11H2,1H3,(H,23,24,25)/t19-/m0/s1.
What are the key properties of (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 375.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136861383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).