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

C18H23ClN4O5S — CID 56620622

IUPAC8-(6-chloro-5-nitro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCCCSc1nc(Cl)c([N+](=O)[O-])c(N2C(=O)C3CC2C2OC(C)(C)OC32)n1
InChIInChI=1S/C18H23ClN4O5S/c1-4-5-6-7-29-17-20-14(19)11(23(25)26)15(21-17)22-10-8-9(16(22)24)12-13(10)28-18(2,3)27-12/h9-10,12-13H,4-8H2,1-3H3
InChIKeyPCHMSOCCSDNFIN-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.58
Rot. Bonds7

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

8-(6-chloro-5-nitro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 56620622) has the molecular formula C18H23ClN4O5S and a molecular weight of 442.93 g/mol. Its IUPAC name is 8-(6-chloro-5-nitro-2-pentylsulfanylpyrimidin-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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID56620622
Molecular FormulaC18H23ClN4O5S
Molecular Weight442.93 g/mol
Exact Mass442.11
IUPAC Name8-(6-chloro-5-nitro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCCCCCSc1nc(Cl)c([N+](=O)[O-])c(N2C(=O)C3CC2C2OC(C)(C)OC32)n1
InChIInChI=1S/C18H23ClN4O5S/c1-4-5-6-7-29-17-20-14(19)11(23(25)26)15(21-17)22-10-8-9(16(22)24)12-13(10)28-18(2,3)27-12/h9-10,12-13H,4-8H2,1-3H3
InChIKeyPCHMSOCCSDNFIN-UHFFFAOYSA-N
XLogP3.58
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylsulfanylpyrimidin-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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 56620622) is 8-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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-(6-chloro-5-nitro-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+](=O)[O-])c(N2C(=O)C3CC2C2OC(C)(C)OC32)n1.
What is the InChIKey of 8-(6-chloro-5-nitro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is PCHMSOCCSDNFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O5S/c1-4-5-6-7-29-17-20-14(19)11(23(25)26)15(21-17)22-10-8-9(16(22)24)12-13(10)28-18(2,3)27-12/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of 8-(6-chloro-5-nitro-2-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
8-(6-chloro-5-nitro-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 442.93 g/mol, XLogP of 3.58, 7 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-pentylsulfanylpyrimidin-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 56620622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).