5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C19H18Cl2N4O2S — CID 155554754

IUPAC5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-12(2)28(26,27)17-6-4-3-5-16(17)24-18-15(21)11-22-19(25-18)23-14-9-7-13(20)8-10-14/h3-12H,1-2H3,(H2,22,23,24,25)
InChIKeyVXLRIISNRPKHHP-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.45
Rot. Bonds6

About 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155554754) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID155554754
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-12(2)28(26,27)17-6-4-3-5-16(17)24-18-15(21)11-22-19(25-18)23-14-9-7-13(20)8-10-14/h3-12H,1-2H3,(H2,22,23,24,25)
InChIKeyVXLRIISNRPKHHP-UHFFFAOYSA-N
XLogP5.45
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155554754) is 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is VXLRIISNRPKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-12(2)28(26,27)17-6-4-3-5-16(17)24-18-15(21)11-22-19(25-18)23-14-9-7-13(20)8-10-14/h3-12H,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 437.35 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(4-chlorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155554754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).