2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol

C16H29N3OS — CID 65040969

IUPAC2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol
SMILESCc1nc(SC(C)CC(C)(CO)NC(C)C)nc(C)c1C
InChIInChI=1S/C16H29N3OS/c1-10(2)19-16(7,9-20)8-11(3)21-15-17-13(5)12(4)14(6)18-15/h10-11,19-20H,8-9H2,1-7H3
InChIKeyGSBPGTRGLZBZHN-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.02
Rot. Bonds7

About 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol

2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol (PubChem CID 65040969) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol
PubChem CID65040969
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol
SMILESCc1nc(SC(C)CC(C)(CO)NC(C)C)nc(C)c1C
InChIInChI=1S/C16H29N3OS/c1-10(2)19-16(7,9-20)8-11(3)21-15-17-13(5)12(4)14(6)18-15/h10-11,19-20H,8-9H2,1-7H3
InChIKeyGSBPGTRGLZBZHN-UHFFFAOYSA-N
XLogP3.02
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol (CID 65040969) is 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol is Cc1nc(SC(C)CC(C)(CO)NC(C)C)nc(C)c1C.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol?
The InChIKey is GSBPGTRGLZBZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-10(2)19-16(7,9-20)8-11(3)21-15-17-13(5)12(4)14(6)18-15/h10-11,19-20H,8-9H2,1-7H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol?
2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol has a molecular weight of 311.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol is sourced from PubChem (CID 65040969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).