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

C15H18ClN3S — CID 66144009

IUPAC1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
SMILESCNC(C)c1cnc(CSc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C15H18ClN3S/c1-10(17-3)14-8-18-15(19-11(14)2)9-20-13-6-4-12(16)5-7-13/h4-8,10,17H,9H2,1-3H3
InChIKeyWTPUYTKDQYIACM-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.01
Rot. Bonds5

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

1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine (PubChem CID 66144009) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
PubChem CID66144009
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
SMILESCNC(C)c1cnc(CSc2ccc(Cl)cc2)nc1C
InChIInChI=1S/C15H18ClN3S/c1-10(17-3)14-8-18-15(19-11(14)2)9-20-13-6-4-12(16)5-7-13/h4-8,10,17H,9H2,1-3H3
InChIKeyWTPUYTKDQYIACM-UHFFFAOYSA-N
XLogP4.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66065530
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 66144008
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66153716
N-methyl-1-[4-methyl-2-(methylsulfanylmethyl)pyrimidin-5-yl]ethanamine
CID 62771548
2-[(4-bromophenyl)sulfanylmethyl]-5-(1-chloroethyl)-4-methylpyrimidine
CID 66054946
(1S)-1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanol
CID 103431479
(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 103431990
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-ethylethanamine
CID 66153717
1-[2-(2,2-dimethylpropyl)-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 63891756
1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 114790583
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 66144604
N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(4-ethylsulfanylphenyl)ethanamine
CID 75495441

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine?
The IUPAC name of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine (CID 66144009) is 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine is CNC(C)c1cnc(CSc2ccc(Cl)cc2)nc1C.
What is the InChIKey of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine?
The InChIKey is WTPUYTKDQYIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-10(17-3)14-8-18-15(19-11(14)2)9-20-13-6-4-12(16)5-7-13/h4-8,10,17H,9H2,1-3H3.
What are the key properties of 1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine?
1-[2-[(4-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine has a molecular weight of 307.85 g/mol, XLogP of 4.01, 5 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]-N-methylethanamine is sourced from PubChem (CID 66144009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).