5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C22H22FN5O4 — CID 56654393

IUPAC5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OCC
InChIInChI=1S/C22H22FN5O4/c1-4-30-17-9-7-14(18(23)19(17)31-5-2)26-21-24-11-12(3)20(28-21)25-13-6-8-16-15(10-13)27-22(29)32-16/h6-11H,4-5H2,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyNEMMTUDMKUIEIH-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.64
Rot. Bonds8

About 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 56654393) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID56654393
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OCC
InChIInChI=1S/C22H22FN5O4/c1-4-30-17-9-7-14(18(23)19(17)31-5-2)26-21-24-11-12(3)20(28-21)25-13-6-8-16-15(10-13)27-22(29)32-16/h6-11H,4-5H2,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyNEMMTUDMKUIEIH-UHFFFAOYSA-N
XLogP4.64
TPSA114.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 56654393) is 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is CCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OCC.
What is the InChIKey of 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is NEMMTUDMKUIEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-4-30-17-9-7-14(18(23)19(17)31-5-2)26-21-24-11-12(3)20(28-21)25-13-6-8-16-15(10-13)27-22(29)32-16/h6-11H,4-5H2,1-3H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 439.45 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-diethoxy-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 56654393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).