6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine

C20H20ClFN4O2S — CID 118559791

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(S(C)(=O)=O)c(F)c2)nc(N)n1
InChIInChI=1S/C20H20ClFN4O2S/c1-12-14(4-3-5-15(12)21)17-11-19(26-20(23)25-17)24-9-8-13-6-7-18(16(22)10-13)29(2,27)28/h3-7,10-11H,8-9H2,1-2H3,(H3,23,24,25,26)
InChIKeyVAFFSVCJNZBLPQ-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.88
Rot. Bonds6

About 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 118559791) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID118559791
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(S(C)(=O)=O)c(F)c2)nc(N)n1
InChIInChI=1S/C20H20ClFN4O2S/c1-12-14(4-3-5-15(12)21)17-11-19(26-20(23)25-17)24-9-8-13-6-7-18(16(22)10-13)29(2,27)28/h3-7,10-11H,8-9H2,1-2H3,(H3,23,24,25,26)
InChIKeyVAFFSVCJNZBLPQ-UHFFFAOYSA-N
XLogP3.88
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine (CID 118559791) is 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(S(C)(=O)=O)c(F)c2)nc(N)n1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is VAFFSVCJNZBLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-12-14(4-3-5-15(12)21)17-11-19(26-20(23)25-17)24-9-8-13-6-7-18(16(22)10-13)29(2,27)28/h3-7,10-11H,8-9H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 434.92 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118559791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).