3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C17H12Cl2N6O — CID 19001428

IUPAC3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(-c3nnn(Cc4ccc(Cl)c(Cl)c4)n3)cnc12
InChIInChI=1S/C17H12Cl2N6O/c1-10-3-2-6-24-16(10)20-8-12(17(24)26)15-21-23-25(22-15)9-11-4-5-13(18)14(19)7-11/h2-8H,9H2,1H3
InChIKeyNYARLZRAHFGZFQ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.01
Rot. Bonds3

About 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one

3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 19001428) has the molecular formula C17H12Cl2N6O and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID19001428
Molecular FormulaC17H12Cl2N6O
Molecular Weight387.23 g/mol
Exact Mass386.04
IUPAC Name3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(-c3nnn(Cc4ccc(Cl)c(Cl)c4)n3)cnc12
InChIInChI=1S/C17H12Cl2N6O/c1-10-3-2-6-24-16(10)20-8-12(17(24)26)15-21-23-25(22-15)9-11-4-5-13(18)14(19)7-11/h2-8H,9H2,1H3
InChIKeyNYARLZRAHFGZFQ-UHFFFAOYSA-N
XLogP3.01
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 19001428) is 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(-c3nnn(Cc4ccc(Cl)c(Cl)c4)n3)cnc12.
What is the InChIKey of 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NYARLZRAHFGZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O/c1-10-3-2-6-24-16(10)20-8-12(17(24)26)15-21-23-25(22-15)9-11-4-5-13(18)14(19)7-11/h2-8H,9H2,1H3.
What are the key properties of 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 387.23 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dichlorophenyl)methyl]tetrazol-5-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 19001428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).