methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate

C21H18FN5O4 — CID 66713546

IUPACmethyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIInChI=1S/C21H18FN5O4/c1-10-6-13(7-14(17(10)22)19(28)30-3)25-20-23-9-11(2)18(27-20)24-12-4-5-16-15(8-12)26-21(29)31-16/h4-9H,1-3H3,(H,26,29)(H2,23,24,25,27)
InChIKeyZSQZAUMATKLJIV-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate

methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate (PubChem CID 66713546) has the molecular formula C21H18FN5O4 and a molecular weight of 423.40 g/mol. Its IUPAC name is methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
PubChem CID66713546
Molecular FormulaC21H18FN5O4
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIInChI=1S/C21H18FN5O4/c1-10-6-13(7-14(17(10)22)19(28)30-3)25-20-23-9-11(2)18(27-20)24-12-4-5-16-15(8-12)26-21(29)31-16/h4-9H,1-3H3,(H,26,29)(H2,23,24,25,27)
InChIKeyZSQZAUMATKLJIV-UHFFFAOYSA-N
XLogP3.94
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Related Compounds

5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713497
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-N-phenylbenzamide
CID 66659982
methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 56651984
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate (CID 66713546) is methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F.
What is the InChIKey of methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is ZSQZAUMATKLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4/c1-10-6-13(7-14(17(10)22)19(28)30-3)25-20-23-9-11(2)18(27-20)24-12-4-5-16-15(8-12)26-21(29)31-16/h4-9H,1-3H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 423.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 66713546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).