4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one

C17H13BrN2O3 — CID 123970487

IUPAC4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
SMILESO=C1N=C2c3ccccc3OCC2C(c2ccc(O)c(Br)c2)N1
InChIInChI=1S/C17H13BrN2O3/c18-12-7-9(5-6-13(12)21)15-11-8-23-14-4-2-1-3-10(14)16(11)20-17(22)19-15/h1-7,11,15,21H,8H2,(H,19,22)
InChIKeyMFLWMHCJYPYRSW-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.42
Rot. Bonds1

About 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one

4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one (PubChem CID 123970487) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
PubChem CID123970487
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
SMILESO=C1N=C2c3ccccc3OCC2C(c2ccc(O)c(Br)c2)N1
InChIInChI=1S/C17H13BrN2O3/c18-12-7-9(5-6-13(12)21)15-11-8-23-14-4-2-1-3-10(14)16(11)20-17(22)19-15/h1-7,11,15,21H,8H2,(H,19,22)
InChIKeyMFLWMHCJYPYRSW-UHFFFAOYSA-N
XLogP3.42
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123565422
3-cyclopropyl-2,3-dihydrochromen-4-one
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(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186589
4-(3,4-dihydroxyphenyl)-1,3-oxazolidin-2-one
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7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
1-[(3aS)-3-(3-hydroxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
CID 70973816
(3S)-3-phenyl-2,3-dihydrochromen-4-one
CID 6928388
3-hydroxysulfanyl-2,3-dihydrochromen-4-one
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(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one (CID 123970487) is 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one is O=C1N=C2c3ccccc3OCC2C(c2ccc(O)c(Br)c2)N1.
What is the InChIKey of 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
The InChIKey is MFLWMHCJYPYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-12-7-9(5-6-13(12)21)15-11-8-23-14-4-2-1-3-10(14)16(11)20-17(22)19-15/h1-7,11,15,21H,8H2,(H,19,22).
What are the key properties of 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one has a molecular weight of 373.21 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 123970487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).