5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one

C22H23N5O4S — CID 66659360

IUPAC5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2ccc(Nc3nc(Nc4cccc(S(C)(=O)=O)c4)ncc3C)cc21
InChIInChI=1S/C22H23N5O4S/c1-4-10-27-18-12-16(8-9-19(18)31-22(27)28)24-20-14(2)13-23-21(26-20)25-15-6-5-7-17(11-15)32(3,29)30/h5-9,11-13H,4,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyKAXKAIFKRIBEHK-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.99
Rot. Bonds7

About 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one

5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 66659360) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one
PubChem CID66659360
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2ccc(Nc3nc(Nc4cccc(S(C)(=O)=O)c4)ncc3C)cc21
InChIInChI=1S/C22H23N5O4S/c1-4-10-27-18-12-16(8-9-19(18)31-22(27)28)24-20-14(2)13-23-21(26-20)25-15-6-5-7-17(11-15)32(3,29)30/h5-9,11-13H,4,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyKAXKAIFKRIBEHK-UHFFFAOYSA-N
XLogP3.99
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 66659327
N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659717
2-N-ethyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66649633
[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575109
[5-[[2-[3-(dimethylamino)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575108
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
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-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 58412680
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400
3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757930

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one (CID 66659360) is 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2ccc(Nc3nc(Nc4cccc(S(C)(=O)=O)c4)ncc3C)cc21.
What is the InChIKey of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is KAXKAIFKRIBEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-4-10-27-18-12-16(8-9-19(18)31-22(27)28)24-20-14(2)13-23-21(26-20)25-15-6-5-7-17(11-15)32(3,29)30/h5-9,11-13H,4,10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one?
5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 453.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).