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

C21H20FN5O2 — CID 46851110

IUPAC7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1cc(F)c2oc(=O)[nH]c2c1
InChIInChI=1S/C21H20FN5O2/c1-10-5-14(6-11(2)13(10)4)25-20-23-9-12(3)19(27-20)24-15-7-16(22)18-17(8-15)26-21(28)29-18/h5-9H,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyGVHWLUGPYHBMMX-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.77
Rot. Bonds4

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

7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46851110) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID46851110
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1cc(F)c2oc(=O)[nH]c2c1
InChIInChI=1S/C21H20FN5O2/c1-10-5-14(6-11(2)13(10)4)25-20-23-9-12(3)19(27-20)24-15-7-16(22)18-17(8-15)26-21(28)29-18/h5-9H,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyGVHWLUGPYHBMMX-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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46851110) is 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1cc(F)c2oc(=O)[nH]c2c1.
What is the InChIKey of 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is GVHWLUGPYHBMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-10-5-14(6-11(2)13(10)4)25-20-23-9-12(3)19(27-20)24-15-7-16(22)18-17(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 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-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 7-fluoro-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).