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

C19H20ClN5O2S — CID 90190147

IUPAC4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25)
InChIKeyZGMNXJYOIVNTJT-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.99
Rot. Bonds6

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

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 90190147) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID90190147
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25)
InChIKeyZGMNXJYOIVNTJT-UHFFFAOYSA-N
XLogP2.99
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.99
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-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 90190147) is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1c(Cl)cccc1-c1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZGMNXJYOIVNTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25).
What are the key properties of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 2.99, 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-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 90190147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).