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

C16H16N4O3 — CID 135434911

IUPAC4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H16N4O3/c1-22-12-4-2-11(3-5-12)14-13(10-17)15(21)19-16(18-14)20-6-8-23-9-7-20/h2-5H,6-9H2,1H3,(H,18,19,21)
InChIKeyRKUIBFNPIOWCFY-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.15
Rot. Bonds3

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

4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434911) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434911
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H16N4O3/c1-22-12-4-2-11(3-5-12)14-13(10-17)15(21)19-16(18-14)20-6-8-23-9-7-20/h2-5H,6-9H2,1H3,(H,18,19,21)
InChIKeyRKUIBFNPIOWCFY-UHFFFAOYSA-N
XLogP1.15
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434911) is 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is RKUIBFNPIOWCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-22-12-4-2-11(3-5-12)14-13(10-17)15(21)19-16(18-14)20-6-8-23-9-7-20/h2-5H,6-9H2,1H3,(H,18,19,21).
What are the key properties of 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).