4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine

C17H12Cl2F2N4O2S — CID 163290541

IUPAC4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H12Cl2F2N4O2S/c1-28(26,27)17-24-15(22-9-2-4-13(20)11(18)6-9)8-16(25-17)23-10-3-5-14(21)12(19)7-10/h2-8H,1H3,(H2,22,23,24,25)
InChIKeyCUWSPHHXXQXLFK-UHFFFAOYSA-N
MW445.28 g/mol
LogP4.95
Rot. Bonds5

About 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine

4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine (PubChem CID 163290541) has the molecular formula C17H12Cl2F2N4O2S and a molecular weight of 445.28 g/mol. Its IUPAC name is 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
PubChem CID163290541
Molecular FormulaC17H12Cl2F2N4O2S
Molecular Weight445.28 g/mol
Exact Mass444.00
IUPAC Name4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H12Cl2F2N4O2S/c1-28(26,27)17-24-15(22-9-2-4-13(20)11(18)6-9)8-16(25-17)23-10-3-5-14(21)12(19)7-10/h2-8H,1H3,(H2,22,23,24,25)
InChIKeyCUWSPHHXXQXLFK-UHFFFAOYSA-N
XLogP4.95
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine (CID 163290541) is 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine is CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
The InChIKey is CUWSPHHXXQXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N4O2S/c1-28(26,27)17-24-15(22-9-2-4-13(20)11(18)6-9)8-16(25-17)23-10-3-5-14(21)12(19)7-10/h2-8H,1H3,(H2,22,23,24,25).
What are the key properties of 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine?
4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine has a molecular weight of 445.28 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine is sourced from PubChem (CID 163290541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).