6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one

C13H13Cl3N2O2S — CID 10926687

IUPAC6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(OCC2CC2(Cl)Cl)nc2sc(Cl)cc2c1=O
InChIInChI=1S/C13H13Cl3N2O2S/c1-2-3-18-11(19)8-4-9(14)21-10(8)17-12(18)20-6-7-5-13(7,15)16/h4,7H,2-3,5-6H2,1H3
InChIKeyPLIKSHCPSMYIMX-UHFFFAOYSA-N
MW367.69 g/mol
LogP4.09
Rot. Bonds5

About 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one

6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 10926687) has the molecular formula C13H13Cl3N2O2S and a molecular weight of 367.69 g/mol. Its IUPAC name is 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID10926687
Molecular FormulaC13H13Cl3N2O2S
Molecular Weight367.69 g/mol
Exact Mass365.98
IUPAC Name6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(OCC2CC2(Cl)Cl)nc2sc(Cl)cc2c1=O
InChIInChI=1S/C13H13Cl3N2O2S/c1-2-3-18-11(19)8-4-9(14)21-10(8)17-12(18)20-6-7-5-13(7,15)16/h4,7H,2-3,5-6H2,1H3
InChIKeyPLIKSHCPSMYIMX-UHFFFAOYSA-N
XLogP4.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one (CID 10926687) is 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one is CCCn1c(OCC2CC2(Cl)Cl)nc2sc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PLIKSHCPSMYIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O2S/c1-2-3-18-11(19)8-4-9(14)21-10(8)17-12(18)20-6-7-5-13(7,15)16/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 367.69 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10926687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).