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

C16H18N4O2 — CID 135434903

IUPAC2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H18N4O2/c1-3-4-9-18-16-19-14(13(10-17)15(21)20-16)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyWWGONTXLHPMWKT-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.53
Rot. Bonds6

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

2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434903) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434903
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H18N4O2/c1-3-4-9-18-16-19-14(13(10-17)15(21)20-16)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyWWGONTXLHPMWKT-UHFFFAOYSA-N
XLogP2.53
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434903) is 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCNc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WWGONTXLHPMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-4-9-18-16-19-14(13(10-17)15(21)20-16)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).