4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

C15H25N3O2S — CID 64703316

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C15H25N3O2S/c1-6-7-16-15(5,13(19)20)9-12(4)21-14-17-10(2)8-11(3)18-14/h8,12,16H,6-7,9H2,1-5H3,(H,19,20)
InChIKeyDNOUDMYIUXIERE-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.81
Rot. Bonds8

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 64703316) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
PubChem CID64703316
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C15H25N3O2S/c1-6-7-16-15(5,13(19)20)9-12(4)21-14-17-10(2)8-11(3)18-14/h8,12,16H,6-7,9H2,1-5H3,(H,19,20)
InChIKeyDNOUDMYIUXIERE-UHFFFAOYSA-N
XLogP2.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (CID 64703316) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)Sc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is DNOUDMYIUXIERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-6-7-16-15(5,13(19)20)9-12(4)21-14-17-10(2)8-11(3)18-14/h8,12,16H,6-7,9H2,1-5H3,(H,19,20).
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64703316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).