2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine

C11H18ClN2O3PS2 — CID 57239974

IUPAC2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine
SMILESCCCSP(=O)(OCC)SCc1cc(OC)nc(Cl)n1
InChIInChI=1S/C11H18ClN2O3PS2/c1-4-6-19-18(15,17-5-2)20-8-9-7-10(16-3)14-11(12)13-9/h7H,4-6,8H2,1-3H3
InChIKeyAEAZZVPGYNFIJY-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.66
Rot. Bonds9

About 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine

2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine (PubChem CID 57239974) has the molecular formula C11H18ClN2O3PS2 and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine
PubChem CID57239974
Molecular FormulaC11H18ClN2O3PS2
Molecular Weight356.84 g/mol
Exact Mass356.02
IUPAC Name2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine
SMILESCCCSP(=O)(OCC)SCc1cc(OC)nc(Cl)n1
InChIInChI=1S/C11H18ClN2O3PS2/c1-4-6-19-18(15,17-5-2)20-8-9-7-10(16-3)14-11(12)13-9/h7H,4-6,8H2,1-3H3
InChIKeyAEAZZVPGYNFIJY-UHFFFAOYSA-N
XLogP4.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine?
The IUPAC name of 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine (CID 57239974) is 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine.
What is the SMILES notation for 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine?
The canonical SMILES for 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine is CCCSP(=O)(OCC)SCc1cc(OC)nc(Cl)n1.
What is the InChIKey of 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine?
The InChIKey is AEAZZVPGYNFIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN2O3PS2/c1-4-6-19-18(15,17-5-2)20-8-9-7-10(16-3)14-11(12)13-9/h7H,4-6,8H2,1-3H3.
What are the key properties of 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine?
2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine has a molecular weight of 356.84 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methoxypyrimidine is sourced from PubChem (CID 57239974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).