2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile

C16H26N4S — CID 65043615

IUPAC2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile
SMILESCc1nc(SC(C)CC(C)(C#N)NC(C)C)nc(C)c1C
InChIInChI=1S/C16H26N4S/c1-10(2)20-16(7,9-17)8-11(3)21-15-18-13(5)12(4)14(6)19-15/h10-11,20H,8H2,1-7H3
InChIKeyMLROLBLVSBBUMA-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.55
Rot. Bonds6

About 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile

2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile (PubChem CID 65043615) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile
PubChem CID65043615
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile
SMILESCc1nc(SC(C)CC(C)(C#N)NC(C)C)nc(C)c1C
InChIInChI=1S/C16H26N4S/c1-10(2)20-16(7,9-17)8-11(3)21-15-18-13(5)12(4)14(6)19-15/h10-11,20H,8H2,1-7H3
InChIKeyMLROLBLVSBBUMA-UHFFFAOYSA-N
XLogP3.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile (CID 65043615) is 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile is Cc1nc(SC(C)CC(C)(C#N)NC(C)C)nc(C)c1C.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile?
The InChIKey is MLROLBLVSBBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-10(2)20-16(7,9-17)8-11(3)21-15-18-13(5)12(4)14(6)19-15/h10-11,20H,8H2,1-7H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile?
2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile has a molecular weight of 306.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile is sourced from PubChem (CID 65043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).