[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine

C16H21N3S — CID 114484773

IUPAC[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCc1cc(CN)ccc1CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C16H21N3S/c1-10-7-14(8-17)5-6-15(10)9-20-16-18-12(3)11(2)13(4)19-16/h5-7H,8-9,17H2,1-4H3
InChIKeyDGGUVKWADVLBAV-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.46
Rot. Bonds4

About [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine

[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine (PubChem CID 114484773) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
PubChem CID114484773
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
SMILESCc1cc(CN)ccc1CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C16H21N3S/c1-10-7-14(8-17)5-6-15(10)9-20-16-18-12(3)11(2)13(4)19-16/h5-7H,8-9,17H2,1-4H3
InChIKeyDGGUVKWADVLBAV-UHFFFAOYSA-N
XLogP3.46
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-fluoro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 65043451
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 65340371
[3-methyl-4-(pyridin-2-ylsulfanylmethyl)phenyl]methanamine
CID 114484730
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719
[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 62304801
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
[3-fluoro-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62268739
[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
CID 107752351
2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine
CID 63813161
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The IUPAC name of [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine (CID 114484773) is [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The canonical SMILES for [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine is Cc1cc(CN)ccc1CSc1nc(C)c(C)c(C)n1.
What is the InChIKey of [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
The InChIKey is DGGUVKWADVLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-10-7-14(8-17)5-6-15(10)9-20-16-18-12(3)11(2)13(4)19-16/h5-7H,8-9,17H2,1-4H3.
What are the key properties of [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine?
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine has a molecular weight of 287.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine is sourced from PubChem (CID 114484773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).