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

C16H20ClN3S — CID 66153717

IUPAC1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnc(CSc2ccccc2Cl)nc1C
InChIInChI=1S/C16H20ClN3S/c1-4-18-11(2)13-9-19-16(20-12(13)3)10-21-15-8-6-5-7-14(15)17/h5-9,11,18H,4,10H2,1-3H3
InChIKeyZUMWHWMCIQVQSB-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.40
Rot. Bonds6

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

1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine (PubChem CID 66153717) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
PubChem CID66153717
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnc(CSc2ccccc2Cl)nc1C
InChIInChI=1S/C16H20ClN3S/c1-4-18-11(2)13-9-19-16(20-12(13)3)10-21-15-8-6-5-7-14(15)17/h5-9,11,18H,4,10H2,1-3H3
InChIKeyZUMWHWMCIQVQSB-UHFFFAOYSA-N
XLogP4.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66153716
(1R)-1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431412
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanone
CID 66155070
N-ethyl-1-[2-[(2-methoxyphenyl)methyl]-4-methylpyrimidin-5-yl]ethanamine
CID 62771730
2-[(2-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine
CID 66154099
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66144009
4,6-dichloro-2-[(2-chlorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66153320
N-ethyl-1-[4-methyl-2-(pyridin-3-ylmethyl)pyrimidin-5-yl]ethanamine
CID 62770321
1-[2-[2-(dimethylamino)ethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
CID 113291435
2-[(2-chlorophenyl)sulfanylmethyl]pyrimidin-5-amine
CID 66153318
1-[2-[(3-bromophenyl)methyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
CID 62771903
2-[5-[1-(ethylamino)ethyl]-4-methylpyrimidin-2-yl]acetamide
CID 62770494

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine?
The IUPAC name of 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine (CID 66153717) is 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine?
The canonical SMILES for 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine is CCNC(C)c1cnc(CSc2ccccc2Cl)nc1C.
What is the InChIKey of 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine?
The InChIKey is ZUMWHWMCIQVQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-4-18-11(2)13-9-19-16(20-12(13)3)10-21-15-8-6-5-7-14(15)17/h5-9,11,18H,4,10H2,1-3H3.
What are the key properties of 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine?
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine has a molecular weight of 321.88 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine is sourced from PubChem (CID 66153717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).