2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile

C19H16N4O2 — CID 135864355

IUPAC2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCc2c(nc(-c3ccco3)[nH]c2=O)C1
InChIInChI=1S/C19H16N4O2/c20-10-13-4-1-2-5-14(13)11-23-8-7-15-16(12-23)21-18(22-19(15)24)17-6-3-9-25-17/h1-6,9H,7-8,11-12H2,(H,21,22,24)
InChIKeyNJCIZLJGYUDNKA-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.46
Rot. Bonds3

About 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile

2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (PubChem CID 135864355) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
PubChem CID135864355
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCc2c(nc(-c3ccco3)[nH]c2=O)C1
InChIInChI=1S/C19H16N4O2/c20-10-13-4-1-2-5-14(13)11-23-8-7-15-16(12-23)21-18(22-19(15)24)17-6-3-9-25-17/h1-6,9H,7-8,11-12H2,(H,21,22,24)
InChIKeyNJCIZLJGYUDNKA-UHFFFAOYSA-N
XLogP2.46
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(furan-2-yl)-7-[(2-nitrophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864874
2-(furan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864914
7-[(2,4-dimethylphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863755
7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863395
7-[(3,5-dichlorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865133
2-(furan-2-yl)-6-[(2-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918157
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864135
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865293
7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864115
7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866435
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863975
2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135917662

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (CID 135864355) is 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCc2c(nc(-c3ccco3)[nH]c2=O)C1.
What is the InChIKey of 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The InChIKey is NJCIZLJGYUDNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-10-13-4-1-2-5-14(13)11-23-8-7-15-16(12-23)21-18(22-19(15)24)17-6-3-9-25-17/h1-6,9H,7-8,11-12H2,(H,21,22,24).
What are the key properties of 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 135864355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).