4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol

C12H21N3OS — CID 64819232

IUPAC4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCSc1ncc(C)cn1
InChIInChI=1S/C12H21N3OS/c1-3-5-13-11(9-16)4-6-17-12-14-7-10(2)8-15-12/h7-8,11,13,16H,3-6,9H2,1-2H3
InChIKeyDIXDTSLOAOSZBA-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.63
Rot. Bonds8

About 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol

4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol (PubChem CID 64819232) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol
PubChem CID64819232
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCSc1ncc(C)cn1
InChIInChI=1S/C12H21N3OS/c1-3-5-13-11(9-16)4-6-17-12-14-7-10(2)8-15-12/h7-8,11,13,16H,3-6,9H2,1-2H3
InChIKeyDIXDTSLOAOSZBA-UHFFFAOYSA-N
XLogP1.63
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol (CID 64819232) is 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol is CCCNC(CO)CCSc1ncc(C)cn1.
What is the InChIKey of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol?
The InChIKey is DIXDTSLOAOSZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-5-13-11(9-16)4-6-17-12-14-7-10(2)8-15-12/h7-8,11,13,16H,3-6,9H2,1-2H3.
What are the key properties of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol?
4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol has a molecular weight of 255.39 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64819232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).