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

C22H23N7O — CID 135645235

IUPAC8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCN(c3ccccc3)CC1)=NC2c1cccnc1
InChIInChI=1S/C22H23N7O/c1-16-14-19(30)29-20(17-6-5-9-23-15-17)25-21(26-22(29)24-16)28-12-10-27(11-13-28)18-7-3-2-4-8-18/h2-9,14-15,20H,10-13H2,1H3,(H,24,25,26)
InChIKeyFQARVFYAARCMTQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.10
Rot. Bonds2

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

8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135645235) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135645235
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(N1CCN(c3ccccc3)CC1)=NC2c1cccnc1
InChIInChI=1S/C22H23N7O/c1-16-14-19(30)29-20(17-6-5-9-23-15-17)25-21(26-22(29)24-16)28-12-10-27(11-13-28)18-7-3-2-4-8-18/h2-9,14-15,20H,10-13H2,1H3,(H,24,25,26)
InChIKeyFQARVFYAARCMTQ-UHFFFAOYSA-N
XLogP2.10
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 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) is 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccc3)CC1)=NC2c1cccnc1.
What is the InChIKey of 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is FQARVFYAARCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-16-14-19(30)29-20(17-6-5-9-23-15-17)25-21(26-22(29)24-16)28-12-10-27(11-13-28)18-7-3-2-4-8-18/h2-9,14-15,20H,10-13H2,1H3,(H,24,25,26).
What are the key properties of 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 401.47 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-phenylpiperazin-1-yl)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135645235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).