N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine

C23H27N3O2S — CID 20899009

IUPACN-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(-c3cccc(C)c3)nc(SCC(C)C)n2)cc1OC
InChIInChI=1S/C23H27N3O2S/c1-15(2)14-29-23-25-19(17-8-6-7-16(3)11-17)13-22(26-23)24-18-9-10-20(27-4)21(12-18)28-5/h6-13,15H,14H2,1-5H3,(H,24,25,26)
InChIKeyNGWMJBSXIIWHTP-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.96
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine

N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine (PubChem CID 20899009) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine
PubChem CID20899009
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(-c3cccc(C)c3)nc(SCC(C)C)n2)cc1OC
InChIInChI=1S/C23H27N3O2S/c1-15(2)14-29-23-25-19(17-8-6-7-16(3)11-17)13-22(26-23)24-18-9-10-20(27-4)21(12-18)28-5/h6-13,15H,14H2,1-5H3,(H,24,25,26)
InChIKeyNGWMJBSXIIWHTP-UHFFFAOYSA-N
XLogP5.96
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-dimethoxyphenyl)-2-methyl-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871871
4-N-(3,4-dimethoxyphenyl)-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112925313
6-N-(3,4-dimethoxyphenyl)-2-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112877687
2-N-(3,4-dimethoxyphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927358
2-N-butyl-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112938007
4-N-butan-2-yl-6-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112868353
6-bromo-N-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 63961087
N-(3,4-dimethoxyphenyl)-4-[[2-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 53078134
4-N-(3,4-dimethoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80748315
N-(3,4-dimethoxyphenyl)-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935575
4-N-(3,4-dimethoxyphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919972
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864034

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine (CID 20899009) is N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine is COc1ccc(Nc2cc(-c3cccc(C)c3)nc(SCC(C)C)n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine?
The InChIKey is NGWMJBSXIIWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15(2)14-29-23-25-19(17-8-6-7-16(3)11-17)13-22(26-23)24-18-9-10-20(27-4)21(12-18)28-5/h6-13,15H,14H2,1-5H3,(H,24,25,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine?
N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine has a molecular weight of 409.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-6-(3-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 20899009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).