2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H11BrN2O2 — CID 135741893

IUPAC2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)nc2c1COCC2
InChIInChI=1S/C13H11BrN2O2/c14-9-3-1-8(2-4-9)12-15-11-5-6-18-7-10(11)13(17)16-12/h1-4H,5-7H2,(H,15,16,17)
InChIKeyUZOFSKPOEDQIPB-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.27
Rot. Bonds1

About 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 135741893) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID135741893
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)nc2c1COCC2
InChIInChI=1S/C13H11BrN2O2/c14-9-3-1-8(2-4-9)12-15-11-5-6-18-7-10(11)13(17)16-12/h1-4H,5-7H2,(H,15,16,17)
InChIKeyUZOFSKPOEDQIPB-UHFFFAOYSA-N
XLogP2.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741891
2-(P-Tolyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 136219324
2-(2-bromophenyl)-7,8-dihydro-3H-quinazolin-4-one
CID 135427919
2-(4-Fluorophenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 136239167
2-(4-bromo-3-fluorophenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136282398
2-(4-bromo-3-fluorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136282408
2-(4-bromo-3-fluorophenyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136282428
5-bromo-2-(4-bromo-3-fluorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136282429
2-(4-bromo-3-fluorophenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136282430
2-(3-Bromo-5-fluorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696137
2-(3-Fluoro-5-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696141
2-(4-Fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696200

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 135741893) is 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Br)cc2)nc2c1COCC2.
What is the InChIKey of 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is UZOFSKPOEDQIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-9-3-1-8(2-4-9)12-15-11-5-6-18-7-10(11)13(17)16-12/h1-4H,5-7H2,(H,15,16,17).
What are the key properties of 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 307.15 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135741893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).