8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one

C10H8N6O — CID 46840638

IUPAC8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one
SMILES[2H]c1ccn2c(=O)c(-c3nn[nH]n3)cnc2c1C([2H])([2H])[2H]
InChIInChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)/i1D3,3D
InChIKeyHIANJWSAHKJQTH-VYMTUXDUSA-N
MW232.24 g/mol
LogP0.18
Rot. Bonds2

About 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one

8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46840638) has the molecular formula C10H8N6O and a molecular weight of 232.24 g/mol. Its IUPAC name is 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID46840638
Molecular FormulaC10H8N6O
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one
SMILES[2H]c1ccn2c(=O)c(-c3nn[nH]n3)cnc2c1C([2H])([2H])[2H]
InChIInChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)/i1D3,3D
InChIKeyHIANJWSAHKJQTH-VYMTUXDUSA-N
XLogP0.18
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one (CID 46840638) is 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one is [2H]c1ccn2c(=O)c(-c3nn[nH]n3)cnc2c1C([2H])([2H])[2H].
What is the InChIKey of 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HIANJWSAHKJQTH-VYMTUXDUSA-N. The full InChI is InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)/i1D3,3D.
What are the key properties of 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one?
8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 232.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-3-(2H-tetrazol-5-yl)-9-(trideuteriomethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46840638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).