3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine

C14H17N3S — CID 116898098

IUPAC3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine
SMILESCSc1ccc(-c2ccnc(CCCN)n2)cc1
InChIInChI=1S/C14H17N3S/c1-18-12-6-4-11(5-7-12)13-8-10-16-14(17-13)3-2-9-15/h4-8,10H,2-3,9,15H2,1H3
InChIKeyLJYITXLAMYCQPG-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine

3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine (PubChem CID 116898098) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine
PubChem CID116898098
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine
SMILESCSc1ccc(-c2ccnc(CCCN)n2)cc1
InChIInChI=1S/C14H17N3S/c1-18-12-6-4-11(5-7-12)13-8-10-16-14(17-13)3-2-9-15/h4-8,10H,2-3,9,15H2,1H3
InChIKeyLJYITXLAMYCQPG-UHFFFAOYSA-N
XLogP2.76
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206531
3-[4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]propan-1-amine
CID 116898105
2-[4-methyl-6-(4-methylsulfanylphenyl)pyrimidin-2-yl]ethanamine
CID 82484222
3-[4-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]propan-1-amine
CID 116898107
[4-(2-butylpyrimidin-4-yl)-2-methylphenyl]methanamine
CID 123828026
3-[4-(4-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901086
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]butanenitrile
CID 116903333
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82480386
[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]methanamine
CID 82473712
4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
CID 116901657
2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
CID 116899324

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine?
The IUPAC name of 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine (CID 116898098) is 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine?
The canonical SMILES for 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine is CSc1ccc(-c2ccnc(CCCN)n2)cc1.
What is the InChIKey of 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine?
The InChIKey is LJYITXLAMYCQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-18-12-6-4-11(5-7-12)13-8-10-16-14(17-13)3-2-9-15/h4-8,10H,2-3,9,15H2,1H3.
What are the key properties of 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine?
3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine has a molecular weight of 259.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine is sourced from PubChem (CID 116898098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).