6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine

C21H24ClN5O2S — CID 158554034

IUPAC6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
SMILESCCN(C)c1ccc(S(=O)(=O)CC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C21H24ClN5O2S/c1-4-27(3)19-11-10-17(30(28,29)5-2)12-18(19)26-21-13-20(23-14-24-21)25-16-8-6-15(22)7-9-16/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyHQBHKSGXYATDGO-UHFFFAOYSA-N
MW445.98 g/mol
LogP4.87
Rot. Bonds8

About 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine

6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine (PubChem CID 158554034) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
PubChem CID158554034
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
SMILESCCN(C)c1ccc(S(=O)(=O)CC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C21H24ClN5O2S/c1-4-27(3)19-11-10-17(30(28,29)5-2)12-18(19)26-21-13-20(23-14-24-21)25-16-8-6-15(22)7-9-16/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyHQBHKSGXYATDGO-UHFFFAOYSA-N
XLogP4.87
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-chloro-5-ethylsulfonylphenyl)-6-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine
CID 147755411
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112865907
N-[2-(dimethylamino)ethyl]-4-[[6-(5-ethylsulfonyl-2-methylsulfanylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162195738
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306627
4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296
4-N-(2-chlorophenyl)-6-N-(4-chlorophenyl)pyrimidine-4,6-diamine
CID 112865740
4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 158853708
5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-fluoro-4-(methoxymethyl)benzenesulfonamide
CID 123668637
4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 161453363
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine (CID 158554034) is 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine is CCN(C)c1ccc(S(=O)(=O)CC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1.
What is the InChIKey of 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine?
The InChIKey is HQBHKSGXYATDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-4-27(3)19-11-10-17(30(28,29)5-2)12-18(19)26-21-13-20(23-14-24-21)25-16-8-6-15(22)7-9-16/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine?
6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine has a molecular weight of 445.98 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158554034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).