2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol

C13H23N3OS — CID 64808380

IUPAC2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
SMILESCc1ccnc(SCCC(C)(CO)NC(C)C)n1
InChIInChI=1S/C13H23N3OS/c1-10(2)16-13(4,9-17)6-8-18-12-14-7-5-11(3)15-12/h5,7,10,16-17H,6,8-9H2,1-4H3
InChIKeyPTZSMCGAAKTUOO-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.02
Rot. Bonds7

About 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol

2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol (PubChem CID 64808380) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
PubChem CID64808380
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
SMILESCc1ccnc(SCCC(C)(CO)NC(C)C)n1
InChIInChI=1S/C13H23N3OS/c1-10(2)16-13(4,9-17)6-8-18-12-14-7-5-11(3)15-12/h5,7,10,16-17H,6,8-9H2,1-4H3
InChIKeyPTZSMCGAAKTUOO-UHFFFAOYSA-N
XLogP2.02
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 64808384
2-methyl-2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-1-ol
CID 64807954
2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 62268407
4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 107784596
4-(4-methylpyrimidin-2-yl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62581708
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanamide
CID 62267517
2-(cyclopropylamino)-2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylpentan-1-ol
CID 64807747
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
CID 62268222
2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 106714473
2-amino-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269830
2-methyl-2-(propan-2-ylamino)-3-pyridin-2-ylsulfanylpropan-1-ol
CID 64807637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol (CID 64808380) is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol is Cc1ccnc(SCCC(C)(CO)NC(C)C)n1.
What is the InChIKey of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is PTZSMCGAAKTUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10(2)16-13(4,9-17)6-8-18-12-14-7-5-11(3)15-12/h5,7,10,16-17H,6,8-9H2,1-4H3.
What are the key properties of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 64808380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).