4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H26N4O — CID 135434875

IUPAC4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H26N4O/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)16-11-9-15(2)10-12-16/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyCNDWTXKCQBNRDQ-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.39
Rot. Bonds9

About 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434875) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434875
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H26N4O/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)16-11-9-15(2)10-12-16/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyCNDWTXKCQBNRDQ-UHFFFAOYSA-N
XLogP4.39
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434875) is 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCCCCCNc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CNDWTXKCQBNRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)16-11-9-15(2)10-12-16/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 338.46 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).