1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol

C16H21N3OS — CID 65040775

IUPAC1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1nc(SCC(O)(CN)c2ccccc2)nc(C)c1C
InChIInChI=1S/C16H21N3OS/c1-11-12(2)18-15(19-13(11)3)21-10-16(20,9-17)14-7-5-4-6-8-14/h4-8,20H,9-10,17H2,1-3H3
InChIKeyGJIALADIQZRWGT-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.34
Rot. Bonds5

About 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol

1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol (PubChem CID 65040775) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
PubChem CID65040775
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1nc(SCC(O)(CN)c2ccccc2)nc(C)c1C
InChIInChI=1S/C16H21N3OS/c1-11-12(2)18-15(19-13(11)3)21-10-16(20,9-17)14-7-5-4-6-8-14/h4-8,20H,9-10,17H2,1-3H3
InChIKeyGJIALADIQZRWGT-UHFFFAOYSA-N
XLogP2.34
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol (CID 65040775) is 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol is Cc1nc(SCC(O)(CN)c2ccccc2)nc(C)c1C.
What is the InChIKey of 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The InChIKey is GJIALADIQZRWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-12(2)18-15(19-13(11)3)21-10-16(20,9-17)14-7-5-4-6-8-14/h4-8,20H,9-10,17H2,1-3H3.
What are the key properties of 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol has a molecular weight of 303.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 65040775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).