5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one

C16H14N2O2 — CID 175898338

IUPAC5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
SMILES[2H]c1cccc2ncn(Cc3ccccc3OC)c(=O)c12
InChIInChI=1S/C16H14N2O2/c1-20-15-9-5-2-6-12(15)10-18-11-17-14-8-4-3-7-13(14)16(18)19/h2-9,11H,10H2,1H3/i7D
InChIKeyAEGMRBODWNCNIM-WHRKIXHSSA-N
MW267.31 g/mol
LogP2.45
Rot. Bonds3

About 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one

5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one (PubChem CID 175898338) has the molecular formula C16H14N2O2 and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
PubChem CID175898338
Molecular FormulaC16H14N2O2
Molecular Weight267.31 g/mol
Exact Mass267.11
IUPAC Name5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
SMILES[2H]c1cccc2ncn(Cc3ccccc3OC)c(=O)c12
InChIInChI=1S/C16H14N2O2/c1-20-15-9-5-2-6-12(15)10-18-11-17-14-8-4-3-7-13(14)16(18)19/h2-9,11H,10H2,1H3/i7D
InChIKeyAEGMRBODWNCNIM-WHRKIXHSSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one?
The IUPAC name of 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one (CID 175898338) is 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one is [2H]c1cccc2ncn(Cc3ccccc3OC)c(=O)c12.
What is the InChIKey of 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one?
The InChIKey is AEGMRBODWNCNIM-WHRKIXHSSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-15-9-5-2-6-12(15)10-18-11-17-14-8-4-3-7-13(14)16(18)19/h2-9,11H,10H2,1H3/i7D.
What are the key properties of 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one?
5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 267.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 175898338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).