5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one

C21H20FN5O2 — CID 46851281

IUPAC5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(C)c(F)c(C)c2)nc1Nc1cc(C)c2oc(=O)[nH]c2c1
InChIInChI=1S/C21H20FN5O2/c1-10-5-14(6-11(2)17(10)22)25-20-23-9-13(4)19(27-20)24-15-7-12(3)18-16(8-15)26-21(28)29-18/h5-9H,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyAIBONUWYLTVRTC-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.77
Rot. Bonds4

About 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one

5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 46851281) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
PubChem CID46851281
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(C)c(F)c(C)c2)nc1Nc1cc(C)c2oc(=O)[nH]c2c1
InChIInChI=1S/C21H20FN5O2/c1-10-5-14(6-11(2)17(10)22)25-20-23-9-13(4)19(27-20)24-15-7-12(3)18-16(8-15)26-21(28)29-18/h5-9H,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyAIBONUWYLTVRTC-UHFFFAOYSA-N
XLogP4.77
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one (CID 46851281) is 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cc(C)c(F)c(C)c2)nc1Nc1cc(C)c2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is AIBONUWYLTVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-10-5-14(6-11(2)17(10)22)25-20-23-9-13(4)19(27-20)24-15-7-12(3)18-16(8-15)26-21(28)29-18/h5-9H,1-4H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one?
5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 393.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluoro-3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-7-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).