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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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).