3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

C20H19N5O4S — CID 66659327

IUPAC3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C20H19N5O4S/c1-12-11-21-19(23-13-5-4-6-15(9-13)30(3,27)28)24-18(12)22-14-7-8-16-17(10-14)29-20(26)25(16)2/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyIOGGCFZSGQAKJA-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.12
Rot. Bonds5

About 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 66659327) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID66659327
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C20H19N5O4S/c1-12-11-21-19(23-13-5-4-6-15(9-13)30(3,27)28)24-18(12)22-14-7-8-16-17(10-14)29-20(26)25(16)2/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyIOGGCFZSGQAKJA-UHFFFAOYSA-N
XLogP3.12
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659717
5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one
CID 66659360
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
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757928
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659217
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190588
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 58412680

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 66659327) is 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is IOGGCFZSGQAKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-12-11-21-19(23-13-5-4-6-15(9-13)30(3,27)28)24-18(12)22-14-7-8-16-17(10-14)29-20(26)25(16)2/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 425.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).