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

C14H14N4OS — CID 101358969

IUPAC2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(C)C)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C14H14N4OS/c1-18(2)10-6-4-9(5-7-10)12-16-13(19)11(8-15)14(17-12)20-3/h4-7H,1-3H3,(H,16,17,19)
InChIKeyYSENDYBALAKCIM-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.10
Rot. Bonds3

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

2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 101358969) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID101358969
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(C)C)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C14H14N4OS/c1-18(2)10-6-4-9(5-7-10)12-16-13(19)11(8-15)14(17-12)20-3/h4-7H,1-3H3,(H,16,17,19)
InChIKeyYSENDYBALAKCIM-UHFFFAOYSA-N
XLogP2.10
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(Dimethylamino)phenyl]-1-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 694212
Uck2-IN-135546812
CID 135546812
2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 136226115
4-(Methylthio)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 725109
2-[2-(4-cyanophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 44452734
2-[2-[4-(cyanomethyl)phenyl]imino-3-methyl-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 44452886
2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135912047
7-[4-(dimethylamino)phenyl]-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 700081
2-[(1-allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)thio]-N-(4-methylphenyl)propanamide
CID 2945097
N-[4-(3-methyl-2-methylimino-1,3-thiazol-4-yl)phenyl]acetamide
CID 4850377
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135408324
2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229665

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 101358969) is 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(N(C)C)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YSENDYBALAKCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-18(2)10-6-4-9(5-7-10)12-16-13(19)11(8-15)14(17-12)20-3/h4-7H,1-3H3,(H,16,17,19).
What are the key properties of 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 101358969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).