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

C18H20N4O2 — CID 135448837

IUPAC2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H20N4O2/c1-12(2)13-3-5-14(6-4-13)16-15(11-19)17(23)21-18(20-16)22-7-9-24-10-8-22/h3-6,12H,7-10H2,1-2H3,(H,20,21,23)
InChIKeyDZSMHZZYCBEGAC-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.27
Rot. Bonds3

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

2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135448837) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135448837
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H20N4O2/c1-12(2)13-3-5-14(6-4-13)16-15(11-19)17(23)21-18(20-16)22-7-9-24-10-8-22/h3-6,12H,7-10H2,1-2H3,(H,20,21,23)
InChIKeyDZSMHZZYCBEGAC-UHFFFAOYSA-N
XLogP2.27
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434925
3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561216
6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135518077
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176
4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136694285
2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136694321
4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155812103
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338
4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile
CID 136991293
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
CID 7747009
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (CID 135448837) is 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is CC(C)c1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DZSMHZZYCBEGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(2)13-3-5-14(6-4-13)16-15(11-19)17(23)21-18(20-16)22-7-9-24-10-8-22/h3-6,12H,7-10H2,1-2H3,(H,20,21,23).
What are the key properties of 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135448837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).