2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine

C13H14ClN3S — CID 66154099

IUPAC2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(CSc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3S/c1-2-15-12-7-8-16-13(17-12)9-18-11-6-4-3-5-10(11)14/h3-8H,2,9H2,1H3,(H,15,16,17)
InChIKeyZYLXVTHEBOBFGE-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.85
Rot. Bonds5

About 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine

2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine (PubChem CID 66154099) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine
PubChem CID66154099
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(CSc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3S/c1-2-15-12-7-8-16-13(17-12)9-18-11-6-4-3-5-10(11)14/h3-8H,2,9H2,1H3,(H,15,16,17)
InChIKeyZYLXVTHEBOBFGE-UHFFFAOYSA-N
XLogP3.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66051754
4-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyridin-2-amine
CID 55076302
2-[(4-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine
CID 66144588
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66070463
N-ethyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 65128593
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
CID 66153717
2-[(2-chlorophenyl)sulfanylmethyl]-N,6-dimethylpyrimidin-4-amine
CID 66153137
4,6-dichloro-2-[(2-chlorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66153320
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-ethyl-6-methylpyrimidin-4-amine
CID 80654807
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66153716
N-ethyl-2-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 55045486
(1R)-1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431412

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine?
The IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine (CID 66154099) is 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine?
The canonical SMILES for 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine is CCNc1ccnc(CSc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine?
The InChIKey is ZYLXVTHEBOBFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-15-12-7-8-16-13(17-12)9-18-11-6-4-3-5-10(11)14/h3-8H,2,9H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine?
2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine has a molecular weight of 279.80 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 66154099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).