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

C19H18N6O4S — CID 66659217

IUPACN-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H18N6O4S/c1-11-10-20-18(22-12-3-5-13(6-4-12)25-30(2,27)28)24-17(11)21-14-7-8-15-16(9-14)29-19(26)23-15/h3-10,25H,1-2H3,(H,23,26)(H2,20,21,22,24)
InChIKeyZWQXMNSCKSSFEG-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.08
Rot. Bonds6

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

N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 66659217) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID66659217
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC NameN-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H18N6O4S/c1-11-10-20-18(22-12-3-5-13(6-4-12)25-30(2,27)28)24-17(11)21-14-7-8-15-16(9-14)29-19(26)23-15/h3-10,25H,1-2H3,(H,23,26)(H2,20,21,22,24)
InChIKeyZWQXMNSCKSSFEG-UHFFFAOYSA-N
XLogP3.08
TPSA142.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ifidancitinib
CID 46851625
N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide
CID 44252884
5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46851624
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 46852573
N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 56953221
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659498
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66659531
5-[[2-(3,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659585
5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659591
5-[[2-(3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659646
5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659969
5-[[2-[3-(fluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660010

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 66659217) is N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ZWQXMNSCKSSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-11-10-20-18(22-12-3-5-13(6-4-12)25-30(2,27)28)24-17(11)21-14-7-8-15-16(9-14)29-19(26)23-15/h3-10,25H,1-2H3,(H,23,26)(H2,20,21,22,24).
What are the key properties of N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 426.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 66659217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).