6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one

C18H13FN4O2 — CID 10042614

IUPAC6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3ccnc(Nc4ccc(F)cc4)n3)cc2N1
InChIInChI=1S/C18H13FN4O2/c19-12-2-4-13(5-3-12)21-18-20-8-7-14(23-18)11-1-6-16-15(9-11)22-17(24)10-25-16/h1-9H,10H2,(H,22,24)(H,20,21,23)
InChIKeyWLKJJVRCSAXELF-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.36
Rot. Bonds3

About 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 10042614) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID10042614
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3ccnc(Nc4ccc(F)cc4)n3)cc2N1
InChIInChI=1S/C18H13FN4O2/c19-12-2-4-13(5-3-12)21-18-20-8-7-14(23-18)11-1-6-16-15(9-11)22-17(24)10-25-16/h1-9H,10H2,(H,22,24)(H,20,21,23)
InChIKeyWLKJJVRCSAXELF-UHFFFAOYSA-N
XLogP3.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10475912
2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 67104367
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
CID 134376937
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116832523
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110778103
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one (CID 10042614) is 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3ccnc(Nc4ccc(F)cc4)n3)cc2N1.
What is the InChIKey of 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WLKJJVRCSAXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c19-12-2-4-13(5-3-12)21-18-20-8-7-14(23-18)11-1-6-16-15(9-11)22-17(24)10-25-16/h1-9H,10H2,(H,22,24)(H,20,21,23).
What are the key properties of 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 336.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10042614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).