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

C12H10N4O2 — CID 135528344

IUPAC2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C12H10N4O2/c1-18-8-4-2-7(3-5-8)10-9(6-13)11(17)16-12(14)15-10/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyXGHKPECHOQLMMK-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.90
Rot. Bonds2

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

2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135528344) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135528344
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C12H10N4O2/c1-18-8-4-2-7(3-5-8)10-9(6-13)11(17)16-12(14)15-10/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyXGHKPECHOQLMMK-UHFFFAOYSA-N
XLogP0.90
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135528344) is 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XGHKPECHOQLMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-8-4-2-7(3-5-8)10-9(6-13)11(17)16-12(14)15-10/h2-5H,1H3,(H3,14,15,16,17).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 242.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135528344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).