5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol

C16H29N3OS — CID 106810779

IUPAC5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(CC)(CO)CCCSc1nc(C)cc(C)n1
InChIInChI=1S/C16H29N3OS/c1-5-9-17-16(6-2,12-20)8-7-10-21-15-18-13(3)11-14(4)19-15/h11,17,20H,5-10,12H2,1-4H3
InChIKeyPSZSCEZHPNSQOO-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.11
Rot. Bonds10

About 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol

5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol (PubChem CID 106810779) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol.

Molecular Properties

Compound Name5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
PubChem CID106810779
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(CC)(CO)CCCSc1nc(C)cc(C)n1
InChIInChI=1S/C16H29N3OS/c1-5-9-17-16(6-2,12-20)8-7-10-21-15-18-13(3)11-14(4)19-15/h11,17,20H,5-10,12H2,1-4H3
InChIKeyPSZSCEZHPNSQOO-UHFFFAOYSA-N
XLogP3.11
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4,6-Dimethylpyrimidin-2-yl)sulfanylhexan-1-ol
CID 17995662
ethane;(2R)-2-[[2-methyl-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]amino]propan-1-ol
CID 153615817
2-(4,6-dimethylpyrimidin-2-ylthio)-N-(3-hydroxypropyl)acetamide
CID 4649524
4-(4,6-Dimethylpyrimidin-2-yl)sulfanylbutan-1-ol
CID 12758432
(2S)-2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]-4-(methylthio)butan-1-ol
CID 50950263
4-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)butanoic acid
CID 55057564
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid
CID 55057708
1-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3-(propylamino)propan-2-ol
CID 55057995
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 55092146
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-2-methylbutan-2-amine
CID 55092196
N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine
CID 55092247
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-2-ethoxyethanamine
CID 55092300

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol?
The IUPAC name of 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol (CID 106810779) is 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol.
What is the SMILES notation for 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol?
The canonical SMILES for 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol is CCCNC(CC)(CO)CCCSc1nc(C)cc(C)n1.
What is the InChIKey of 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol?
The InChIKey is PSZSCEZHPNSQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-5-9-17-16(6-2,12-20)8-7-10-21-15-18-13(3)11-14(4)19-15/h11,17,20H,5-10,12H2,1-4H3.
What are the key properties of 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol?
5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol has a molecular weight of 311.50 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol is sourced from PubChem (CID 106810779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).