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

C23H26N6O4S — CID 25061633

IUPAC3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1nc(Nc2cccc(S(N)(=O)=O)c2)nc(Nc2ccc3c(c2)N(C)C(=O)C(C)(C)O3)c1C
InChIInChI=1S/C23H26N6O4S/c1-13-14(2)25-22(27-15-7-6-8-17(11-15)34(24,31)32)28-20(13)26-16-9-10-19-18(12-16)29(5)21(30)23(3,4)33-19/h6-12H,1-5H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyRZFCHBPQKMEEFC-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.36
Rot. Bonds5

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

3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25061633) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25061633
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1nc(Nc2cccc(S(N)(=O)=O)c2)nc(Nc2ccc3c(c2)N(C)C(=O)C(C)(C)O3)c1C
InChIInChI=1S/C23H26N6O4S/c1-13-14(2)25-22(27-15-7-6-8-17(11-15)34(24,31)32)28-20(13)26-16-9-10-19-18(12-16)29(5)21(30)23(3,4)33-19/h6-12H,1-5H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyRZFCHBPQKMEEFC-UHFFFAOYSA-N
XLogP3.36
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58956279
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 59150306
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
(8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 58496181
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25061633) is 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1nc(Nc2cccc(S(N)(=O)=O)c2)nc(Nc2ccc3c(c2)N(C)C(=O)C(C)(C)O3)c1C.
What is the InChIKey of 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is RZFCHBPQKMEEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-13-14(2)25-22(27-15-7-6-8-17(11-15)34(24,31)32)28-20(13)26-16-9-10-19-18(12-16)29(5)21(30)23(3,4)33-19/h6-12H,1-5H3,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 482.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25061633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).