5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C17H13FN6O2 — CID 59418240

IUPAC5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cn1
InChIInChI=1S/C17H13FN6O2/c1-9-2-3-11(7-19-9)22-16-20-8-12(18)15(24-16)21-10-4-5-14-13(6-10)23-17(25)26-14/h2-8H,1H3,(H,23,25)(H2,20,21,22,24)
InChIKeyKEBZRUVCEYFKBQ-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.24
Rot. Bonds4

About 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 59418240) has the molecular formula C17H13FN6O2 and a molecular weight of 352.33 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID59418240
Molecular FormulaC17H13FN6O2
Molecular Weight352.33 g/mol
Exact Mass352.11
IUPAC Name5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cn1
InChIInChI=1S/C17H13FN6O2/c1-9-2-3-11(7-19-9)22-16-20-8-12(18)15(24-16)21-10-4-5-14-13(6-10)23-17(25)26-14/h2-8H,1H3,(H,23,25)(H2,20,21,22,24)
InChIKeyKEBZRUVCEYFKBQ-UHFFFAOYSA-N
XLogP3.24
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 59418240) is 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cn1.
What is the InChIKey of 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is KEBZRUVCEYFKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2/c1-9-2-3-11(7-19-9)22-16-20-8-12(18)15(24-16)21-10-4-5-14-13(6-10)23-17(25)26-14/h2-8H,1H3,(H,23,25)(H2,20,21,22,24).
What are the key properties of 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 352.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59418240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).