1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide

C21H24N4O3S — CID 25133294

IUPAC1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCCOc1cccc(-c2cc(Nc3cccc(CS(=O)(=O)N(C)C)c3)ncn2)c1
InChIInChI=1S/C21H24N4O3S/c1-4-28-19-10-6-8-17(12-19)20-13-21(23-15-22-20)24-18-9-5-7-16(11-18)14-29(26,27)25(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23,24)
InChIKeyIHAVOYJMSRGSQH-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.68
Rot. Bonds8

About 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide

1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide (PubChem CID 25133294) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide
PubChem CID25133294
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCCOc1cccc(-c2cc(Nc3cccc(CS(=O)(=O)N(C)C)c3)ncn2)c1
InChIInChI=1S/C21H24N4O3S/c1-4-28-19-10-6-8-17(12-19)20-13-21(23-15-22-20)24-18-9-5-7-16(11-18)14-29(26,27)25(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23,24)
InChIKeyIHAVOYJMSRGSQH-UHFFFAOYSA-N
XLogP3.68
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67252155
N-[3-(dimethylsulfamoylmethyl)phenyl]-4-(4-ethoxyphenoxy)butanamide
CID 171138767
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
2-[(3-ethoxyphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118197
6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine
CID 86580064
N-(2-methoxyphenyl)-3-[[6-(3-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25017279
N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 68915423
2-(3-ethoxyphenyl)-5-(methylsulfonylmethyl)pyridine
CID 74241458
N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine
CID 145497735
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
6-bromo-N-(3-ethoxyphenyl)pyridin-2-amine
CID 63961957
3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 46327059

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide (CID 25133294) is 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide is CCOc1cccc(-c2cc(Nc3cccc(CS(=O)(=O)N(C)C)c3)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is IHAVOYJMSRGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-28-19-10-6-8-17(12-19)20-13-21(23-15-22-20)24-18-9-5-7-16(11-18)14-29(26,27)25(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide?
1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 25133294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).