1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine

C17H23N3S — CID 65041016

IUPAC1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCCC(Sc1nc(C)c(C)c(C)n1)C(N)c1ccccc1
InChIInChI=1S/C17H23N3S/c1-5-15(16(18)14-9-7-6-8-10-14)21-17-19-12(3)11(2)13(4)20-17/h6-10,15-16H,5,18H2,1-4H3
InChIKeyYWIRRWGUOQFZPH-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.97
Rot. Bonds5

About 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine

1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine (PubChem CID 65041016) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine
PubChem CID65041016
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCCC(Sc1nc(C)c(C)c(C)n1)C(N)c1ccccc1
InChIInChI=1S/C17H23N3S/c1-5-15(16(18)14-9-7-6-8-10-14)21-17-19-12(3)11(2)13(4)20-17/h6-10,15-16H,5,18H2,1-4H3
InChIKeyYWIRRWGUOQFZPH-UHFFFAOYSA-N
XLogP3.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-1-ol
CID 104842295
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
CID 65041002
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 104604730
2-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-amine
CID 64615581
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpropan-1-amine
CID 64634885
(1S,2R)-1-phenylbutane-1,2-diamine
CID 10702186
2-pyridin-3-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
CID 65039017
3-(1-amino-1-phenylbutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632344
2-cyclohexylsulfanyl-1-phenylbutan-1-amine
CID 64632648
2-(2-methylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
CID 65038510
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
CID 65038614

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
The IUPAC name of 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine (CID 65041016) is 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine.
What is the SMILES notation for 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
The canonical SMILES for 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine is CCC(Sc1nc(C)c(C)c(C)n1)C(N)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
The InChIKey is YWIRRWGUOQFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-5-15(16(18)14-9-7-6-8-10-14)21-17-19-12(3)11(2)13(4)20-17/h6-10,15-16H,5,18H2,1-4H3.
What are the key properties of 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 65041016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).