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

C16H18ClF3N4O3S — CID 56630953

IUPAC8-[5-amino-6-chloro-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)c1N)C3=O
InChIInChI=1S/C16H18ClF3N4O3S/c1-15(2)26-9-6-5-7(10(9)27-15)24(13(6)25)12-8(21)11(17)22-14(23-12)28-4-3-16(18,19)20/h6-7,9-10H,3-5,21H2,1-2H3
InChIKeyNJQFDQQZTBSIKO-UHFFFAOYSA-N
MW438.86 g/mol
LogP3.01
Rot. Bonds4

About 8-[5-amino-6-chloro-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-[5-amino-6-chloro-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 56630953) has the molecular formula C16H18ClF3N4O3S and a molecular weight of 438.86 g/mol. Its IUPAC name is 8-[5-amino-6-chloro-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-[5-amino-6-chloro-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 CID56630953
Molecular FormulaC16H18ClF3N4O3S
Molecular Weight438.86 g/mol
Exact Mass438.07
IUPAC Name8-[5-amino-6-chloro-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)c1N)C3=O
InChIInChI=1S/C16H18ClF3N4O3S/c1-15(2)26-9-6-5-7(10(9)27-15)24(13(6)25)12-8(21)11(17)22-14(23-12)28-4-3-16(18,19)20/h6-7,9-10H,3-5,21H2,1-2H3
InChIKeyNJQFDQQZTBSIKO-UHFFFAOYSA-N
XLogP3.01
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[5-amino-6-chloro-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-[5-amino-6-chloro-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 56630953) is 8-[5-amino-6-chloro-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-[5-amino-6-chloro-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-[5-amino-6-chloro-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)c1N)C3=O.
What is the InChIKey of 8-[5-amino-6-chloro-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 NJQFDQQZTBSIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3S/c1-15(2)26-9-6-5-7(10(9)27-15)24(13(6)25)12-8(21)11(17)22-14(23-12)28-4-3-16(18,19)20/h6-7,9-10H,3-5,21H2,1-2H3.
What are the key properties of 8-[5-amino-6-chloro-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-[5-amino-6-chloro-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 438.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-amino-6-chloro-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 56630953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).