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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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).