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

C20H21N7O4S — CID 68977585

IUPAC3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)Oc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3N)cc2NC1=O
InChIInChI=1S/C20H21N7O4S/c1-20(2)18(28)26-15-9-12(6-7-16(15)31-20)24-17-14(21)10-23-19(27-17)25-11-4-3-5-13(8-11)32(22,29)30/h3-10H,21H2,1-2H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyBSTVHBKCYISHEB-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.30
Rot. Bonds5

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

3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68977585) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68977585
Molecular FormulaC20H21N7O4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)Oc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3N)cc2NC1=O
InChIInChI=1S/C20H21N7O4S/c1-20(2)18(28)26-15-9-12(6-7-16(15)31-20)24-17-14(21)10-23-19(27-17)25-11-4-3-5-13(8-11)32(22,29)30/h3-10H,21H2,1-2H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyBSTVHBKCYISHEB-UHFFFAOYSA-N
XLogP2.30
TPSA174.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556231
6-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66555895
6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 53234353
6-[[2-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277541
3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25061633
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 68977585) is 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is CC1(C)Oc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3N)cc2NC1=O.
What is the InChIKey of 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BSTVHBKCYISHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-20(2)18(28)26-15-9-12(6-7-16(15)31-20)24-17-14(21)10-23-19(27-17)25-11-4-3-5-13(8-11)32(22,29)30/h3-10H,21H2,1-2H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27).
What are the key properties of 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68977585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).