[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine

C14H16ClN3S — CID 102669136

IUPAC[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCc1cc(C)nc(SCc2ccc(CN)cc2Cl)n1
InChIInChI=1S/C14H16ClN3S/c1-9-5-10(2)18-14(17-9)19-8-12-4-3-11(7-16)6-13(12)15/h3-6H,7-8,16H2,1-2H3
InChIKeyDOZGXHMVDYLTGU-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.50
Rot. Bonds4

About [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine

[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine (PubChem CID 102669136) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
PubChem CID102669136
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCc1cc(C)nc(SCc2ccc(CN)cc2Cl)n1
InChIInChI=1S/C14H16ClN3S/c1-9-5-10(2)18-14(17-9)19-8-12-4-3-11(7-16)6-13(12)15/h3-6H,7-8,16H2,1-2H3
InChIKeyDOZGXHMVDYLTGU-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 62304801
[3-chloro-4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669115
2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
[3-chloro-4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 102669110
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115598150
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 106994811
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 114484773
[3-chloro-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 102669160
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
[3-fluoro-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62268739
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 60716308

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine (CID 102669136) is [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine is Cc1cc(C)nc(SCc2ccc(CN)cc2Cl)n1.
What is the InChIKey of [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is DOZGXHMVDYLTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-9-5-10(2)18-14(17-9)19-8-12-4-3-11(7-16)6-13(12)15/h3-6H,7-8,16H2,1-2H3.
What are the key properties of [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 293.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 102669136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).