4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine

C20H22N4O4S — CID 162160689

IUPAC4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)c(OC)c3)ncn2)c1
InChIInChI=1S/C20H22N4O4S/c1-4-29(25,26)16-7-5-6-14(10-16)23-19-12-20(22-13-21-19)24-15-8-9-17(27-2)18(11-15)28-3/h5-13H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyJFGLEQPRNLVDQR-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.77
Rot. Bonds8

About 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine

4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine (PubChem CID 162160689) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
PubChem CID162160689
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)c(OC)c3)ncn2)c1
InChIInChI=1S/C20H22N4O4S/c1-4-29(25,26)16-7-5-6-14(10-16)23-19-12-20(22-13-21-19)24-15-8-9-17(27-2)18(11-15)28-3/h5-13H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyJFGLEQPRNLVDQR-UHFFFAOYSA-N
XLogP3.77
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
6-N-(3-ethylsulfonylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 159704122
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827
6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
CID 147671928
4-N-(2,6-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866559
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066
4-N-(3,4-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866560
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
4-N-(2,5-dimethoxyphenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866453
4-N-(3-chloro-2-methylphenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112865874

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine (CID 162160689) is 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine is CCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)c(OC)c3)ncn2)c1.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine?
The InChIKey is JFGLEQPRNLVDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-29(25,26)16-7-5-6-14(10-16)23-19-12-20(22-13-21-19)24-15-8-9-17(27-2)18(11-15)28-3/h5-13H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine?
4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine has a molecular weight of 414.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 162160689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).