4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile

C15H16N4O2 — CID 135434907

IUPAC4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H16N4O2/c1-3-8-17-15-18-13(12(9-16)14(20)19-15)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyIUIKQNKYIQDRFK-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.14
Rot. Bonds5

About 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135434907) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
PubChem CID135434907
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H16N4O2/c1-3-8-17-15-18-13(12(9-16)14(20)19-15)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyIUIKQNKYIQDRFK-UHFFFAOYSA-N
XLogP2.14
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.14
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

US10023543, Example 2
CID 118483199
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
2-amino-4-[3-cyano-4-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245104
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
2-(benzylamino)-6-(4-methoxyphenyl)-4(3H)-pyrimidinone
CID 135414572
2-amino-6-{[2-(4-methoxyphenyl)ethyl]amino}-4(3H)-pyrimidinone
CID 135476459
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
CID 136216653
2-amino-4-[4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216668
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-methoxybenzonitrile
CID 136235504
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile
CID 136235505
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile
CID 136235506

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile (CID 135434907) is 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile is CCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is IUIKQNKYIQDRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-8-17-15-18-13(12(9-16)14(20)19-15)10-4-6-11(21-2)7-5-10/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).