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

C18H14FN5O2 — CID 59418229

IUPAC5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C18H14FN5O2/c1-10-2-4-11(5-3-10)22-17-20-9-13(19)16(24-17)21-12-6-7-15-14(8-12)23-18(25)26-15/h2-9H,1H3,(H,23,25)(H2,20,21,22,24)
InChIKeyIQCBDTDMIVHLGH-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.85
Rot. Bonds4

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

5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 59418229) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID59418229
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C18H14FN5O2/c1-10-2-4-11(5-3-10)22-17-20-9-13(19)16(24-17)21-12-6-7-15-14(8-12)23-18(25)26-15/h2-9H,1H3,(H,23,25)(H2,20,21,22,24)
InChIKeyIQCBDTDMIVHLGH-UHFFFAOYSA-N
XLogP3.85
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 59418229) is 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1.
What is the InChIKey of 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is IQCBDTDMIVHLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-10-2-4-11(5-3-10)22-17-20-9-13(19)16(24-17)21-12-6-7-15-14(8-12)23-18(25)26-15/h2-9H,1H3,(H,23,25)(H2,20,21,22,24).
What are the key properties of 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 351.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59418229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).