N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

C20H20N6O4S — CID 66659717

IUPACN-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C20H20N6O4S/c1-12-11-21-19(23-13-5-4-6-15(9-13)25-31(3,28)29)24-18(12)22-14-7-8-16-17(10-14)30-20(27)26(16)2/h4-11,25H,1-3H3,(H2,21,22,23,24)
InChIKeyYCTSRXNVKYMOEQ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.09
Rot. Bonds6

About N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 66659717) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID66659717
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C20H20N6O4S/c1-12-11-21-19(23-13-5-4-6-15(9-13)25-31(3,28)29)24-18(12)22-14-7-8-16-17(10-14)30-20(27)26(16)2/h4-11,25H,1-3H3,(H2,21,22,23,24)
InChIKeyYCTSRXNVKYMOEQ-UHFFFAOYSA-N
XLogP3.09
TPSA131.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide 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-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659217
5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one
CID 66659360
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757928
5-chloro-6-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyridine-3-carboxamide
CID 133294479
6-(ethylsulfamoylamino)-3-methyl-1,3-benzoxazol-2-one
CID 110608285
[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575109
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282
[5-[[2-[3-(dimethylamino)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575108
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 66659717) is N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is Cc1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1Nc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is YCTSRXNVKYMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-12-11-21-19(23-13-5-4-6-15(9-13)25-31(3,28)29)24-18(12)22-14-7-8-16-17(10-14)30-20(27)26(16)2/h4-11,25H,1-3H3,(H2,21,22,23,24).
What are the key properties of N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 66659717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).