2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol

C10H17N3OS — CID 106160499

IUPAC2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
SMILESCSC(CO)C(C)NCc1ncccn1
InChIInChI=1S/C10H17N3OS/c1-8(9(7-14)15-2)13-6-10-11-4-3-5-12-10/h3-5,8-9,13-14H,6-7H2,1-2H3
InChIKeyVZEMKARXHNASRX-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.68
Rot. Bonds6

About 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol

2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol (PubChem CID 106160499) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
PubChem CID106160499
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
SMILESCSC(CO)C(C)NCc1ncccn1
InChIInChI=1S/C10H17N3OS/c1-8(9(7-14)15-2)13-6-10-11-4-3-5-12-10/h3-5,8-9,13-14H,6-7H2,1-2H3
InChIKeyVZEMKARXHNASRX-UHFFFAOYSA-N
XLogP0.68
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate
CID 114198895
2-methylsulfanyl-3-(1H-pyrrol-2-ylmethylamino)butan-1-ol
CID 103578656
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
3-(1H-imidazol-5-ylmethylamino)-2-methylsulfanylbutan-1-ol
CID 115642715
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2-methylsulfanylbutan-1-ol
CID 106160760
3-[(1-methylpyrazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 111440339
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
CID 111440312
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 103799099
3-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160757

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol (CID 106160499) is 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol is CSC(CO)C(C)NCc1ncccn1.
What is the InChIKey of 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol?
The InChIKey is VZEMKARXHNASRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-8(9(7-14)15-2)13-6-10-11-4-3-5-12-10/h3-5,8-9,13-14H,6-7H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol?
2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol has a molecular weight of 227.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol is sourced from PubChem (CID 106160499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).