2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium

C15H20N3O2S+ — CID 6995164

IUPAC2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium
SMILESCOc1cc(OC)nc([C@@H](SCC[NH3+])c2ccccc2)n1
InChIInChI=1S/C15H19N3O2S/c1-19-12-10-13(20-2)18-15(17-12)14(21-9-8-16)11-6-4-3-5-7-11/h3-7,10,14H,8-9,16H2,1-2H3/p+1/t14-/m0/s1
InChIKeyXQOUJVGEKAZBMJ-AWEZNQCLSA-O
MW306.41 g/mol
LogP1.56
Rot. Bonds7

About 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium

2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium (PubChem CID 6995164) has the molecular formula C15H20N3O2S+ and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium.

Molecular Properties

Compound Name2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium
PubChem CID6995164
Molecular FormulaC15H20N3O2S+
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium
SMILESCOc1cc(OC)nc([C@@H](SCC[NH3+])c2ccccc2)n1
InChIInChI=1S/C15H19N3O2S/c1-19-12-10-13(20-2)18-15(17-12)14(21-9-8-16)11-6-4-3-5-7-11/h3-7,10,14H,8-9,16H2,1-2H3/p+1/t14-/m0/s1
InChIKeyXQOUJVGEKAZBMJ-AWEZNQCLSA-O
XLogP1.56
TPSA71.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzylsulfanyl-6-(2-methylpropoxy)pyrimidin-4-amine
CID 90681265
2-Benzylsulfanyl-6-propoxypyrimidin-4-amine
CID 24823756
N-benzyl-6-methoxy-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 44456510
3-(4,6-Dimethoxypyrimidin-2-yl)aniline
CID 2736211
4-(4,6-Dimethoxypyrimidin-2-yl)aniline
CID 2736212
4,6-Dimethoxy-2-(phenyl(piperazin-1-yl)methyl)pyrimidine
CID 2736216
1-(4,6-Dimethoxypyrimidin-2-yl)-3-phenethyl-guanidine
CID 3013271
4-N-benzyl-6-methoxypyrimidine-2,4-diamine
CID 14257428
2-[(4-Tert-butylphenyl)methylsulfanyl]-6-methoxypyrimidin-4-amine
CID 57390663
4,6-Diethoxy-2-phenylpyrimidine
CID 817517
2-(2,6-Difluorophenyl)-4,6-dimethoxypyrimidine
CID 2783406
N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 3569124

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium?
The IUPAC name of 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium (CID 6995164) is 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium.
What is the SMILES notation for 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium?
The canonical SMILES for 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium is COc1cc(OC)nc([C@@H](SCC[NH3+])c2ccccc2)n1.
What is the InChIKey of 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium?
The InChIKey is XQOUJVGEKAZBMJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H19N3O2S/c1-19-12-10-13(20-2)18-15(17-12)14(21-9-8-16)11-6-4-3-5-7-11/h3-7,10,14H,8-9,16H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium?
2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium has a molecular weight of 306.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylethylazanium is sourced from PubChem (CID 6995164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).