3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C22H24N6O4S — CID 67046996

IUPAC3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C22H24N6O4S/c1-13-12-24-21(26-14-6-5-7-16(10-14)33(23,30)31)27-19(13)25-15-8-9-18-17(11-15)28(4)20(29)22(2,3)32-18/h5-12H,1-4H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyLPJUYUYSRFSFPA-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.05
Rot. Bonds5

About 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67046996) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67046996
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C22H24N6O4S/c1-13-12-24-21(26-14-6-5-7-16(10-14)33(23,30)31)27-19(13)25-15-8-9-18-17(11-15)28(4)20(29)22(2,3)32-18/h5-12H,1-4H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyLPJUYUYSRFSFPA-UHFFFAOYSA-N
XLogP3.05
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 67046996) is 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)N(C)C(=O)C(C)(C)O2.
What is the InChIKey of 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is LPJUYUYSRFSFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-13-12-24-21(26-14-6-5-7-16(10-14)33(23,30)31)27-19(13)25-15-8-9-18-17(11-15)28(4)20(29)22(2,3)32-18/h5-12H,1-4H3,(H2,23,30,31)(H2,24,25,26,27).
What are the key properties of 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 468.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67046996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).