7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one

C22H20BrN5O4S — CID 172622670

IUPAC7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Nc3ncc(Br)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)ccc21
InChIInChI=1S/C22H20BrN5O4S/c1-28-17-9-6-13(10-18(17)32-12-20(28)29)25-22-24-11-15(23)21(27-22)26-16-4-2-3-5-19(16)33(30,31)14-7-8-14/h2-6,9-11,14H,7-8,12H2,1H3,(H2,24,25,26,27)
InChIKeyNIXNLPSKGUJOJT-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.02
Rot. Bonds6

About 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one

7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 172622670) has the molecular formula C22H20BrN5O4S and a molecular weight of 530.40 g/mol. Its IUPAC name is 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID172622670
Molecular FormulaC22H20BrN5O4S
Molecular Weight530.40 g/mol
Exact Mass529.04
IUPAC Name7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Nc3ncc(Br)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)ccc21
InChIInChI=1S/C22H20BrN5O4S/c1-28-17-9-6-13(10-18(17)32-12-20(28)29)25-22-24-11-15(23)21(27-22)26-16-4-2-3-5-19(16)33(30,31)14-7-8-14/h2-6,9-11,14H,7-8,12H2,1H3,(H2,24,25,26,27)
InChIKeyNIXNLPSKGUJOJT-UHFFFAOYSA-N
XLogP4.02
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 172622600
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 172622510
N-[2-[[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]amino]phenyl]acetamide
CID 139503817
5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one
CID 172622665
7-[[3-(cyclopropylmethyl)-6-fluoroimidazo[4,5-b]pyridin-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
CID 118278526
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67264100
7-[[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
CID 167300197
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 167134157

Frequently Asked Questions

What is the IUPAC name of 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one (CID 172622670) is 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(Nc3ncc(Br)c(Nc4ccccc4S(=O)(=O)C4CC4)n3)ccc21.
What is the InChIKey of 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is NIXNLPSKGUJOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O4S/c1-28-17-9-6-13(10-18(17)32-12-20(28)29)25-22-24-11-15(23)21(27-22)26-16-4-2-3-5-19(16)33(30,31)14-7-8-14/h2-6,9-11,14H,7-8,12H2,1H3,(H2,24,25,26,27).
What are the key properties of 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 530.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 172622670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).