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

C18H20N4O2 — CID 135434904

IUPAC2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NC3CCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H20N4O2/c1-24-14-9-7-12(8-10-14)16-15(11-19)17(23)22-18(21-16)20-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,20,21,22,23)
InChIKeyIQJSVLNFZCYRKK-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.06
Rot. Bonds4

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

2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434904) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434904
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NC3CCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H20N4O2/c1-24-14-9-7-12(8-10-14)16-15(11-19)17(23)22-18(21-16)20-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,20,21,22,23)
InChIKeyIQJSVLNFZCYRKK-UHFFFAOYSA-N
XLogP3.06
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.06
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-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434904) is 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(NC3CCCCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is IQJSVLNFZCYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-24-14-9-7-12(8-10-14)16-15(11-19)17(23)22-18(21-16)20-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).