4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile

C16H19N5O — CID 135434922

IUPAC4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H19N5O/c1-4-9-18-16-19-14(13(10-17)15(22)20-16)11-5-7-12(8-6-11)21(2)3/h5-8H,4,9H2,1-3H3,(H2,18,19,20,22)
InChIKeyAGLQDEJOXGENOL-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.20
Rot. Bonds5

About 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile

4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135434922) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
PubChem CID135434922
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H19N5O/c1-4-9-18-16-19-14(13(10-17)15(22)20-16)11-5-7-12(8-6-11)21(2)3/h5-8H,4,9H2,1-3H3,(H2,18,19,20,22)
InChIKeyAGLQDEJOXGENOL-UHFFFAOYSA-N
XLogP2.20
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[1-(2,6-Difluorophenyl)ethyl]-6-hydroxy-5-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 135499849
6-methyl-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135454332
4-((4,6-Dihydroxypyrimidin-2-yl)amino)benzonitrile
CID 45486744
4-((4-Hydroxypyrimidin-2-yl)amino)benzonitrile
CID 10751010
4-[[4-[(2,6-Difluorophenyl)methyl]-6-hydroxy-pyrimidin-2-yl]amino]benzonitrile
CID 136002590
8-methyl-4-(4-methylphenyl)-2-[(4-methylphenyl)amino]-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 667372
4-[4-(Dimethylamino)phenyl]-1-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 694212
6-methyl-5-(3-methylbutyl)-2-[(4-methylphenyl)amino]pyrimidin-4(3H)-one
CID 135462206
2-[(4-butylphenyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135509364
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
4-[[4-[(2,6-Difluorophenyl)methyl]-6-hydroxy-5-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 136002591
(3E)-1-(3-cyanophenyl)-3-(1-methyl-4-oxo-1,3-diazinan-2-ylidene)urea
CID 136058487

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile (CID 135434922) is 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile is CCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is AGLQDEJOXGENOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-4-9-18-16-19-14(13(10-17)15(22)20-16)11-5-7-12(8-6-11)21(2)3/h5-8H,4,9H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).