2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine

C14H17N3S — CID 66067009

IUPAC2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine
SMILESCc1ccc(SCc2ncc(CCN)cn2)cc1
InChIInChI=1S/C14H17N3S/c1-11-2-4-13(5-3-11)18-10-14-16-8-12(6-7-15)9-17-14/h2-5,8-9H,6-7,10,15H2,1H3
InChIKeyQCNOHTNTHZNJKX-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine

2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine (PubChem CID 66067009) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine
PubChem CID66067009
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine
SMILESCc1ccc(SCc2ncc(CCN)cn2)cc1
InChIInChI=1S/C14H17N3S/c1-11-2-4-13(5-3-11)18-10-14-16-8-12(6-7-15)9-17-14/h2-5,8-9H,6-7,10,15H2,1H3
InChIKeyQCNOHTNTHZNJKX-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine (CID 66067009) is 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine is Cc1ccc(SCc2ncc(CCN)cn2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine?
The InChIKey is QCNOHTNTHZNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-2-4-13(5-3-11)18-10-14-16-8-12(6-7-15)9-17-14/h2-5,8-9H,6-7,10,15H2,1H3.
What are the key properties of 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine?
2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine has a molecular weight of 259.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 66067009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).