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

C21H19N5O — CID 135865755

IUPAC3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3c(nc(-c4ccc(N)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H19N5O/c22-11-14-2-1-3-15(10-14)12-26-9-8-18-19(13-26)24-20(25-21(18)27)16-4-6-17(23)7-5-16/h1-7,10H,8-9,12-13,23H2,(H,24,25,27)
InChIKeyNZKLGZPPIZIVNT-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.45
Rot. Bonds3

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

3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (PubChem CID 135865755) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
PubChem CID135865755
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3c(nc(-c4ccc(N)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H19N5O/c22-11-14-2-1-3-15(10-14)12-26-9-8-18-19(13-26)24-20(25-21(18)27)16-4-6-17(23)7-5-16/h1-7,10H,8-9,12-13,23H2,(H,24,25,27)
InChIKeyNZKLGZPPIZIVNT-UHFFFAOYSA-N
XLogP2.45
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865057
3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135919056
7-[(3-bromophenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865290
2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866778
2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866478
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
2-(4-aminophenyl)-7-(ethoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866118
2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920384
methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate
CID 135865861
2-(4-aminophenyl)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918718
2-(4-aminophenyl)-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864398
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864951

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (CID 135865755) is 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3c(nc(-c4ccc(N)cc4)[nH]c3=O)C2)c1.
What is the InChIKey of 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The InChIKey is NZKLGZPPIZIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-11-14-2-1-3-15(10-14)12-26-9-8-18-19(13-26)24-20(25-21(18)27)16-4-6-17(23)7-5-16/h1-7,10H,8-9,12-13,23H2,(H,24,25,27).
What are the key properties of 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 135865755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).