4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile

C22H21N7O2 — CID 135692617

IUPAC4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)CNc2nc(N)[nH]c(=O)c2/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H21N7O2/c23-13-16-11-9-15(10-12-16)5-4-8-18(30)14-25-20-19(21(31)27-22(24)26-20)29-28-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,14H2,(H4,24,25,26,27,31)/b29-28+
InChIKeyADXMHSOLDUCIJY-ZQHSETAFSA-N
MW415.46 g/mol
LogP3.64
Rot. Bonds9

About 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile

4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile (PubChem CID 135692617) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile
PubChem CID135692617
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)CNc2nc(N)[nH]c(=O)c2/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H21N7O2/c23-13-16-11-9-15(10-12-16)5-4-8-18(30)14-25-20-19(21(31)27-22(24)26-20)29-28-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,14H2,(H4,24,25,26,27,31)/b29-28+
InChIKeyADXMHSOLDUCIJY-ZQHSETAFSA-N
XLogP3.64
TPSA149.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carboxamide
CID 135604867
N-[(4-cyanophenyl)methyl]-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137308282
2-(4-cyanoanilino)-N-(3-phenylpropyl)acetamide
CID 31667205
N-[4-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 58861214
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzonitrile
CID 135566933
N-[5-[[3-tert-butyl-1-(4-butylphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 136626015
2-amino-4-(3-hydroxypropylamino)-5-nitroso-1H-pyrimidin-6-one
CID 135987606
2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 155554421
4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid
CID 42637381
4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid
CID 42637383
4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzoate
CID 2068575

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile?
The IUPAC name of 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile (CID 135692617) is 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile.
What is the SMILES notation for 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile?
The canonical SMILES for 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile is N#Cc1ccc(CCCC(=O)CNc2nc(N)[nH]c(=O)c2/N=N/c2ccccc2)cc1.
What is the InChIKey of 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile?
The InChIKey is ADXMHSOLDUCIJY-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H21N7O2/c23-13-16-11-9-15(10-12-16)5-4-8-18(30)14-25-20-19(21(31)27-22(24)26-20)29-28-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,14H2,(H4,24,25,26,27,31)/b29-28+.
What are the key properties of 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile?
4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile has a molecular weight of 415.46 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-amino-6-oxo-5-phenyldiazenyl-1H-pyrimidin-4-yl)amino]-4-oxopentyl]benzonitrile is sourced from PubChem (CID 135692617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).