N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine

C17H23N3S — CID 64628599

IUPACN,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCNC(c1ccccc1)C(Sc1ncc(C)cn1)C(C)C
InChIInChI=1S/C17H23N3S/c1-12(2)16(21-17-19-10-13(3)11-20-17)15(18-4)14-8-6-5-7-9-14/h5-12,15-16,18H,1-4H3
InChIKeyVFECEZWIIQFCAB-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.86
Rot. Bonds6

About N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine

N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine (PubChem CID 64628599) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
PubChem CID64628599
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCNC(c1ccccc1)C(Sc1ncc(C)cn1)C(C)C
InChIInChI=1S/C17H23N3S/c1-12(2)16(21-17-19-10-13(3)11-20-17)15(18-4)14-8-6-5-7-9-14/h5-12,15-16,18H,1-4H3
InChIKeyVFECEZWIIQFCAB-UHFFFAOYSA-N
XLogP3.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
CID 106927798
N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
CID 64619465
N,3-dimethyl-2-(3-methylbutan-2-ylsulfanyl)-1-phenylbutan-1-amine
CID 107763433
2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylpropan-1-amine
CID 64628806
N,3-dimethyl-1-phenyl-2-thiophen-2-ylsulfanylbutan-1-amine
CID 64612750
2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine
CID 64633706
N-methyl-1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 65041054
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-1-phenylpropan-1-amine
CID 64633701
3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
CID 64632096
(1S,2S)-1-N,2-N-dimethyl-1-phenylpropane-1,2-diamine;hydrochloride
CID 11969836
N-methyl-1-phenyl-2-pyridin-2-ylpropan-1-amine
CID 66447604
N-ethyl-1-phenyl-2-pyrimidin-2-ylsulfanylpropan-1-amine
CID 64648445

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
The IUPAC name of N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine (CID 64628599) is N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine.
What is the SMILES notation for N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
The canonical SMILES for N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine is CNC(c1ccccc1)C(Sc1ncc(C)cn1)C(C)C.
What is the InChIKey of N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
The InChIKey is VFECEZWIIQFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12(2)16(21-17-19-10-13(3)11-20-17)15(18-4)14-8-6-5-7-9-14/h5-12,15-16,18H,1-4H3.
What are the key properties of N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-(5-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64628599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).