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

C18H25ClN4O3S — CID 56606167

IUPAC8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCCCSc1nc(Cl)c(N)c(N2C(=O)C3CC2C2OC(C)(C)OC32)n1
InChIInChI=1S/C18H25ClN4O3S/c1-4-5-6-7-27-17-21-14(19)11(20)15(22-17)23-10-8-9(16(23)24)12-13(10)26-18(2,3)25-12/h9-10,12-13H,4-8,20H2,1-3H3
InChIKeyJURSXJDDTLDAHU-UHFFFAOYSA-N
MW412.94 g/mol
LogP3.25
Rot. Bonds6

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

8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 56606167) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is 8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID56606167
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCCCSc1nc(Cl)c(N)c(N2C(=O)C3CC2C2OC(C)(C)OC32)n1
InChIInChI=1S/C18H25ClN4O3S/c1-4-5-6-7-27-17-21-14(19)11(20)15(22-17)23-10-8-9(16(23)24)12-13(10)26-18(2,3)25-12/h9-10,12-13H,4-8,20H2,1-3H3
InChIKeyJURSXJDDTLDAHU-UHFFFAOYSA-N
XLogP3.25
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 56606167) is 8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-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-pentylsulfanylpyrimidin-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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is CCCCCSc1nc(Cl)c(N)c(N2C(=O)C3CC2C2OC(C)(C)OC32)n1.
What is the InChIKey of 8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is JURSXJDDTLDAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3S/c1-4-5-6-7-27-17-21-14(19)11(20)15(22-17)23-10-8-9(16(23)24)12-13(10)26-18(2,3)25-12/h9-10,12-13H,4-8,20H2,1-3H3.
What are the key properties of 8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
8-(5-amino-6-chloro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one has a molecular weight of 412.94 g/mol, XLogP of 3.25, 6 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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 56606167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).