2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H18N4OS — CID 139229665

IUPAC2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)c1ccc(-c2nc(SC)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N4OS/c1-4-20(5-2)12-8-6-11(7-9-12)14-18-15(21)13(10-17)16(19-14)22-3/h6-9H,4-5H2,1-3H3,(H,18,19,21)
InChIKeyKBXGDSGCDUASEM-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 139229665) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID139229665
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)c1ccc(-c2nc(SC)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C16H18N4OS/c1-4-20(5-2)12-8-6-11(7-9-12)14-18-15(21)13(10-17)16(19-14)22-3/h6-9H,4-5H2,1-3H3,(H,18,19,21)
InChIKeyKBXGDSGCDUASEM-UHFFFAOYSA-N
XLogP2.88
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
4-[4-(dibutylamino)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588153
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587471
2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile
CID 10691188
2-[4-(diethylamino)phenyl]-4-oxo-1H-quinoline-3-carbonitrile
CID 91741694
2-[4-(aminomethyl)phenyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136901658
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589683
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
2-amino-4-[4-(diethylamino)-2-hydroxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393025
2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174596
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 139229665) is 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCN(CC)c1ccc(-c2nc(SC)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KBXGDSGCDUASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-20(5-2)12-8-6-11(7-9-12)14-18-15(21)13(10-17)16(19-14)22-3/h6-9H,4-5H2,1-3H3,(H,18,19,21).
What are the key properties of 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 139229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).