6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one

C18H14F3N3O3 — CID 166067093

IUPAC6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2oc1=O
InChIInChI=1S/C18H14F3N3O3/c1-8(10-4-3-5-11(14(10)19)15(20)21)24-16-13-6-12(9(2)25)18(26)27-17(13)23-7-22-16/h3-8,15H,1-2H3,(H,22,23,24)/t8-/m1/s1
InChIKeyPFICUYCSTKFKQZ-MRVPVSSYSA-N
MW377.32 g/mol
LogP4.04
Rot. Bonds5

About 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one

6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 166067093) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
PubChem CID166067093
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2oc1=O
InChIInChI=1S/C18H14F3N3O3/c1-8(10-4-3-5-11(14(10)19)15(20)21)24-16-13-6-12(9(2)25)18(26)27-17(13)23-7-22-16/h3-8,15H,1-2H3,(H,22,23,24)/t8-/m1/s1
InChIKeyPFICUYCSTKFKQZ-MRVPVSSYSA-N
XLogP4.04
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one (CID 166067093) is 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one is CC(=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2oc1=O.
What is the InChIKey of 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is PFICUYCSTKFKQZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-8(10-4-3-5-11(14(10)19)15(20)21)24-16-13-6-12(9(2)25)18(26)27-17(13)23-7-22-16/h3-8,15H,1-2H3,(H,22,23,24)/t8-/m1/s1.
What are the key properties of 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 377.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166067093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).