N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine

C20H21N3O2S — CID 68886927

IUPACN-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine
SMILESCCSc1cc(-c2cccc(OC)c2OC)ccc1Nc1ncccn1
InChIInChI=1S/C20H21N3O2S/c1-4-26-18-13-14(15-7-5-8-17(24-2)19(15)25-3)9-10-16(18)23-20-21-11-6-12-22-20/h5-13H,4H2,1-3H3,(H,21,22,23)
InChIKeyLRIRFHTUDYKCIR-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.02
Rot. Bonds7

About N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine

N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine (PubChem CID 68886927) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine
PubChem CID68886927
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine
SMILESCCSc1cc(-c2cccc(OC)c2OC)ccc1Nc1ncccn1
InChIInChI=1S/C20H21N3O2S/c1-4-26-18-13-14(15-7-5-8-17(24-2)19(15)25-3)9-10-16(18)23-20-21-11-6-12-22-20/h5-13H,4H2,1-3H3,(H,21,22,23)
InChIKeyLRIRFHTUDYKCIR-UHFFFAOYSA-N
XLogP5.02
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-dimethoxy-3-(4-methoxyphenyl)phenyl]pyrimidin-2-amine
CID 174518362
5-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazole
CID 71658978
1-[4-(2,3-dimethoxyphenyl)phenyl]-N-methylpropan-1-amine
CID 82782325
1,2-dimethoxy-3-(3-methoxyphenyl)benzene
CID 57121160
2-(2,3-dimethoxyphenyl)pyridin-3-amine
CID 82794174
[3-(2,3-dimethoxyphenyl)phenyl] propanoate
CID 142465184
3-(2,3-dimethoxyphenyl)pyridine
CID 22001178
3-(2,3-dimethoxyphenyl)-6-(4-fluorophenyl)pyridazine
CID 77093795
2-chloro-5-(2,3-dimethoxyphenyl)phenol
CID 83130708
6-(2,3-dimethoxyphenyl)-2,3-dihydro-1H-indole
CID 116698516
1,2-dimethoxy-3-(4-pentylphenyl)benzene
CID 175313159
1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene
CID 91307892

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine (CID 68886927) is N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine is CCSc1cc(-c2cccc(OC)c2OC)ccc1Nc1ncccn1.
What is the InChIKey of N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine?
The InChIKey is LRIRFHTUDYKCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-26-18-13-14(15-7-5-8-17(24-2)19(15)25-3)9-10-16(18)23-20-21-11-6-12-22-20/h5-13H,4H2,1-3H3,(H,21,22,23).
What are the key properties of N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine?
N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine has a molecular weight of 367.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethoxyphenyl)-2-ethylsulfanylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 68886927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).