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

C21H17Cl2N5O — CID 135652834

IUPAC4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=NC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N5O/c1-12-10-18(29)28-19(15-7-6-14(22)11-16(15)23)25-20(26-21(28)24-12)27-9-8-13-4-2-3-5-17(13)27/h2-7,10-11,19H,8-9H2,1H3,(H,24,25,26)
InChIKeySMTGRQVSPXXJLU-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.25
Rot. Bonds1

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

4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135652834) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135652834
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=NC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N5O/c1-12-10-18(29)28-19(15-7-6-14(22)11-16(15)23)25-20(26-21(28)24-12)27-9-8-13-4-2-3-5-17(13)27/h2-7,10-11,19H,8-9H2,1H3,(H,24,25,26)
InChIKeySMTGRQVSPXXJLU-UHFFFAOYSA-N
XLogP4.25
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 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) is 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCc3ccccc31)=NC2c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is SMTGRQVSPXXJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c1-12-10-18(29)28-19(15-7-6-14(22)11-16(15)23)25-20(26-21(28)24-12)27-9-8-13-4-2-3-5-17(13)27/h2-7,10-11,19H,8-9H2,1H3,(H,24,25,26).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 426.31 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(2,3-dihydroindol-1-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135652834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).