4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H19ClFN5O2S — CID 118559437

IUPAC4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(Cl)cc(-c2cc(NCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1F
InChIInChI=1S/C19H19ClFN5O2S/c1-11-8-13(20)9-15(18(11)21)16-10-17(26-19(22)25-16)24-7-6-12-2-4-14(5-3-12)29(23,27)28/h2-5,8-10H,6-7H2,1H3,(H2,23,27,28)(H3,22,24,25,26)
InChIKeyZCQVGBIDDOUULE-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.13
Rot. Bonds6

About 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 118559437) has the molecular formula C19H19ClFN5O2S and a molecular weight of 435.91 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID118559437
Molecular FormulaC19H19ClFN5O2S
Molecular Weight435.91 g/mol
Exact Mass435.09
IUPAC Name4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(Cl)cc(-c2cc(NCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1F
InChIInChI=1S/C19H19ClFN5O2S/c1-11-8-13(20)9-15(18(11)21)16-10-17(26-19(22)25-16)24-7-6-12-2-4-14(5-3-12)29(23,27)28/h2-5,8-10H,6-7H2,1H3,(H2,23,27,28)(H3,22,24,25,26)
InChIKeyZCQVGBIDDOUULE-UHFFFAOYSA-N
XLogP3.13
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 118559437) is 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1cc(Cl)cc(-c2cc(NCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)c1F.
What is the InChIKey of 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZCQVGBIDDOUULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2S/c1-11-8-13(20)9-15(18(11)21)16-10-17(26-19(22)25-16)24-7-6-12-2-4-14(5-3-12)29(23,27)28/h2-5,8-10H,6-7H2,1H3,(H2,23,27,28)(H3,22,24,25,26).
What are the key properties of 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 435.91 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 118559437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).