7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one

C21H21N5O2 — CID 44595923

IUPAC7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one
SMILESCC1(C)CN(CC(=O)c2ccccc2)c2nc(-c3ccncc3)nc(=O)n2C1
InChIInChI=1S/C21H21N5O2/c1-21(2)13-25(12-17(27)15-6-4-3-5-7-15)19-23-18(16-8-10-22-11-9-16)24-20(28)26(19)14-21/h3-11H,12-14H2,1-2H3
InChIKeyHHIDMMNEMYMCNB-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.43
Rot. Bonds4

About 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one

7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one (PubChem CID 44595923) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one
PubChem CID44595923
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one
SMILESCC1(C)CN(CC(=O)c2ccccc2)c2nc(-c3ccncc3)nc(=O)n2C1
InChIInChI=1S/C21H21N5O2/c1-21(2)13-25(12-17(27)15-6-4-3-5-7-15)19-23-18(16-8-10-22-11-9-16)24-20(28)26(19)14-21/h3-11H,12-14H2,1-2H3
InChIKeyHHIDMMNEMYMCNB-UHFFFAOYSA-N
XLogP2.43
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one (CID 44595923) is 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one is CC1(C)CN(CC(=O)c2ccccc2)c2nc(-c3ccncc3)nc(=O)n2C1.
What is the InChIKey of 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is HHIDMMNEMYMCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-21(2)13-25(12-17(27)15-6-4-3-5-7-15)19-23-18(16-8-10-22-11-9-16)24-20(28)26(19)14-21/h3-11H,12-14H2,1-2H3.
What are the key properties of 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one?
7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 375.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-9-phenacyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 44595923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).