6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine

C16H20ClN3OS — CID 739793

IUPAC6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1
InChIInChI=1S/C16H20ClN3OS/c1-5-21-12-8-6-11(7-9-12)10-13-14(17)18-16(22-4)19-15(13)20(2)3/h6-9H,5,10H2,1-4H3
InChIKeyFHMLOVJXXSHWDS-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.91
Rot. Bonds6

About 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine

6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 739793) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID739793
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1
InChIInChI=1S/C16H20ClN3OS/c1-5-21-12-8-6-11(7-9-12)10-13-14(17)18-16(22-4)19-15(13)20(2)3/h6-9H,5,10H2,1-4H3
InChIKeyFHMLOVJXXSHWDS-UHFFFAOYSA-N
XLogP3.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-Hexyloxy-phenyl)-pyrimidin-2-yl]-methyl-sulfane
CID 2728726
4,6-Dichloro-5-(4-methoxybenzyl)pyrimidine
CID 578730
4-[6-Chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine
CID 1212769
6-chloro-5-(4-isopropoxybenzyl)-N,N-dimethyl-2-(methylthio)pyrimidin-4-amine
CID 1911148
4-Chloro-5-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-6-[(2,2,2-trifluoroethyl)amino]pyrimidin-2-yl(methyl)cyanamide
CID 11202410
[4-Chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]-methylcyanamide
CID 11409275
2-{2-[4-(2-Chloro-benzyl)-piperazin-1-yl]-ethylsulfanyl}-5-(4-methoxy-benzyl)-pyrimidine-4,6-diamine
CID 44335683
4-Chloro-5-(4-ethoxy-benzyl)-6-methoxy-2-methylsulfanyl-pyrimidine
CID 838951
4,6-Dichloro-5-(4-ethoxy-benzyl)-pyrimidin-2-ylamine
CID 1124416
6-chloro-N,N-dimethyl-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]pyrimidin-4-amine
CID 1918330
4-Chloro-5-(4-isopropoxy-benzyl)-6-methoxy-2-methylsulfanyl-pyrimidine
CID 846601
4-[6-Chloro-5-(4-isopropoxy-benzyl)-2-methylsulfanyl-pyrimidin-4-yl]-morpholine
CID 1092388

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine (CID 739793) is 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine is CCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1.
What is the InChIKey of 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is FHMLOVJXXSHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-5-21-12-8-6-11(7-9-12)10-13-14(17)18-16(22-4)19-15(13)20(2)3/h6-9H,5,10H2,1-4H3.
What are the key properties of 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 337.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 739793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).