8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

C16H16ClF3N4O5S — CID 18924949

IUPAC8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCC1(C)OC2C3CC(C2O1)N(c1nc(SCCC(F)(F)F)nc(Cl)c1[N+](=O)[O-])C3=O
InChIInChI=1S/C16H16ClF3N4O5S/c1-15(2)28-9-6-5-7(10(9)29-15)23(13(6)25)12-8(24(26)27)11(17)21-14(22-12)30-4-3-16(18,19)20/h6-7,9-10H,3-5H2,1-2H3
InChIKeyCWDAFDYNVYJXGI-UHFFFAOYSA-N
MW468.84 g/mol
LogP3.34
Rot. Bonds5

About 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 18924949) has the molecular formula C16H16ClF3N4O5S and a molecular weight of 468.84 g/mol. Its IUPAC name is 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.

Molecular Properties

Compound Name8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID18924949
Molecular FormulaC16H16ClF3N4O5S
Molecular Weight468.84 g/mol
Exact Mass468.05
IUPAC Name8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCC1(C)OC2C3CC(C2O1)N(c1nc(SCCC(F)(F)F)nc(Cl)c1[N+](=O)[O-])C3=O
InChIInChI=1S/C16H16ClF3N4O5S/c1-15(2)28-9-6-5-7(10(9)29-15)23(13(6)25)12-8(24(26)27)11(17)21-14(22-12)30-4-3-16(18,19)20/h6-7,9-10H,3-5H2,1-2H3
InChIKeyCWDAFDYNVYJXGI-UHFFFAOYSA-N
XLogP3.34
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The IUPAC name of 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 18924949) is 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.
What is the SMILES notation for 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The canonical SMILES for 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is CC1(C)OC2C3CC(C2O1)N(c1nc(SCCC(F)(F)F)nc(Cl)c1[N+](=O)[O-])C3=O.
What is the InChIKey of 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is CWDAFDYNVYJXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O5S/c1-15(2)28-9-6-5-7(10(9)29-15)23(13(6)25)12-8(24(26)27)11(17)21-14(22-12)30-4-3-16(18,19)20/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one has a molecular weight of 468.84 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 18924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).