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

C20H18FN5O2 — CID 66713653

IUPAC5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C20H18FN5O2/c1-11(2)12-3-5-13(6-4-12)24-19-22-10-15(21)18(26-19)23-14-7-8-17-16(9-14)25-20(27)28-17/h3-11H,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyXZXJJJBBBZNAMQ-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.66
Rot. Bonds5

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

5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713653) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66713653
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1
InChIInChI=1S/C20H18FN5O2/c1-11(2)12-3-5-13(6-4-12)24-19-22-10-15(21)18(26-19)23-14-7-8-17-16(9-14)25-20(27)28-17/h3-11H,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyXZXJJJBBBZNAMQ-UHFFFAOYSA-N
XLogP4.66
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.66
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-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66713653) is 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is CC(C)c1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1.
What is the InChIKey of 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XZXJJJBBBZNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-11(2)12-3-5-13(6-4-12)24-19-22-10-15(21)18(26-19)23-14-7-8-17-16(9-14)25-20(27)28-17/h3-11H,1-2H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-fluoro-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 379.40 g/mol, XLogP of 4.66, 5 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-propan-2-ylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).