1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine

C14H16ClN3S — CID 66144008

IUPAC1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(CSc2ccc(Cl)cc2)ncc1C(C)N
InChIInChI=1S/C14H16ClN3S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-11(15)4-6-12/h3-7,9H,8,16H2,1-2H3
InChIKeyBIOQYGPEVCPSCO-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.75
Rot. Bonds4

About 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine

1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine (PubChem CID 66144008) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
PubChem CID66144008
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(CSc2ccc(Cl)cc2)ncc1C(C)N
InChIInChI=1S/C14H16ClN3S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-11(15)4-6-12/h3-7,9H,8,16H2,1-2H3
InChIKeyBIOQYGPEVCPSCO-UHFFFAOYSA-N
XLogP3.75
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
The IUPAC name of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine (CID 66144008) is 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
The canonical SMILES for 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine is Cc1nc(CSc2ccc(Cl)cc2)ncc1C(C)N.
What is the InChIKey of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
The InChIKey is BIOQYGPEVCPSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-9(16)13-7-17-14(18-10(13)2)8-19-12-5-3-11(15)4-6-12/h3-7,9H,8,16H2,1-2H3.
What are the key properties of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine?
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine has a molecular weight of 293.82 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 66144008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).