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

C18H21N5O3 — CID 135434916

IUPAC4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NCCN3CCOCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H21N5O3/c1-25-14-4-2-13(3-5-14)16-15(12-19)17(24)22-18(21-16)20-6-7-23-8-10-26-11-9-23/h2-5H,6-11H2,1H3,(H2,20,21,22,24)
InChIKeyTYBKGTIGVZKKIG-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.06
Rot. Bonds6

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

4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434916) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434916
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NCCN3CCOCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H21N5O3/c1-25-14-4-2-13(3-5-14)16-15(12-19)17(24)22-18(21-16)20-6-7-23-8-10-26-11-9-23/h2-5H,6-11H2,1H3,(H2,20,21,22,24)
InChIKeyTYBKGTIGVZKKIG-UHFFFAOYSA-N
XLogP1.06
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434916) is 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(NCCN3CCOCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is TYBKGTIGVZKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-25-14-4-2-13(3-5-14)16-15(12-19)17(24)22-18(21-16)20-6-7-23-8-10-26-11-9-23/h2-5H,6-11H2,1H3,(H2,20,21,22,24).
What are the key properties of 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 355.40 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).