6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H16BrN3O2 — CID 135862395

IUPAC6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1ccc(Br)o1)CC2
InChIInChI=1S/C18H16BrN3O2/c19-16-7-6-13(24-16)10-22-9-8-15-14(11-22)18(23)21-17(20-15)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,20,21,23)
InChIKeyAYBJJVYPCKKXMX-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.35
Rot. Bonds3

About 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862395) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862395
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1ccc(Br)o1)CC2
InChIInChI=1S/C18H16BrN3O2/c19-16-7-6-13(24-16)10-22-9-8-15-14(11-22)18(23)21-17(20-15)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,20,21,23)
InChIKeyAYBJJVYPCKKXMX-UHFFFAOYSA-N
XLogP3.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-carboxylic acid
CID 135861438
6-[(5-bromofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862406
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
6-[(5-bromo-2-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945183
6-[(5-iodofuran-2-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862418
2-phenyl-6-[[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946643
2-(4-aminophenyl)-6-[(5-methylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860968
2-(4-chlorophenyl)-6-[(5-ethylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861588
6-[(5-ethylfuran-2-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861579
6-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942288
6-[(5-phenylfuran-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943365
6-(1-benzothiophen-2-ylmethyl)-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942765

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862395) is 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1ccc(Br)o1)CC2.
What is the InChIKey of 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AYBJJVYPCKKXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c19-16-7-6-13(24-16)10-22-9-8-15-14(11-22)18(23)21-17(20-15)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,20,21,23).
What are the key properties of 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 386.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).