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

C19H17N5O4S — CID 77105030

IUPAC5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H17N5O4S/c1-11-10-20-18(22-12-4-3-5-14(8-12)29(2,26)27)24-17(11)21-13-6-7-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)
InChIKeyMEPRAIGNNALDJA-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.11
Rot. Bonds5

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

5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 77105030) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID77105030
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H17N5O4S/c1-11-10-20-18(22-12-4-3-5-14(8-12)29(2,26)27)24-17(11)21-13-6-7-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24)
InChIKeyMEPRAIGNNALDJA-UHFFFAOYSA-N
XLogP3.11
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Fedratinib
CID 16722836
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CID 25127317
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 46852573
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659170
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66659531
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659807
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66660087
5-[[2-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660178
3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 67047547
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 168270856
N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 168271616
3-[[4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 77105030) is 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is MEPRAIGNNALDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-11-10-20-18(22-12-4-3-5-14(8-12)29(2,26)27)24-17(11)21-13-6-7-16-15(9-13)23-19(25)28-16/h3-10H,1-2H3,(H,23,25)(H2,20,21,22,24).
What are the key properties of 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 411.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 77105030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).