2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile

C13H20N4S — CID 55054089

IUPAC2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1nccc(C)n1
InChIInChI=1S/C13H20N4S/c1-4-7-16-13(3,10-14)6-9-18-12-15-8-5-11(2)17-12/h5,8,16H,4,6-7,9H2,1-3H3
InChIKeyUSNHAWNAXWTLPA-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.55
Rot. Bonds7

About 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile

2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile (PubChem CID 55054089) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile
PubChem CID55054089
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCSc1nccc(C)n1
InChIInChI=1S/C13H20N4S/c1-4-7-16-13(3,10-14)6-9-18-12-15-8-5-11(2)17-12/h5,8,16H,4,6-7,9H2,1-3H3
InChIKeyUSNHAWNAXWTLPA-UHFFFAOYSA-N
XLogP2.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine, 4-methyl-2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78585
1-(4-Methylpyrimidin-2-yl)-3-(3-((4-methylpyrimidin-2-yl)thio)propyl)urea
CID 18584276
2-Isopropylthio-6-methylpyrimidine
CID 58337003
2-(4,4-Difluorobut-3-enylsulfanyl)-4-methylpyrimidine
CID 21478865
2-(4,4-Difluorobut-3-enylsulfanyl)pyrimidine-4-carbonitrile
CID 21478893
4-(Difluoromethyl)-2-propylsulfanylpyrimidine
CID 163268271
4-Methyl-2-cyanomethylthiopyrimidine
CID 15938135
2-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine
CID 19621494
3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile
CID 52555516
N-[3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropyl]pyrimidin-2-amine
CID 53609506
2-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylpropanenitrile
CID 60368958
N-(2-methylsulfanylethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 60731803

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile (CID 55054089) is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCSc1nccc(C)n1.
What is the InChIKey of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile?
The InChIKey is USNHAWNAXWTLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-4-7-16-13(3,10-14)6-9-18-12-15-8-5-11(2)17-12/h5,8,16H,4,6-7,9H2,1-3H3.
What are the key properties of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile?
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile has a molecular weight of 264.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 55054089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).