2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine

C26H30F2N2O3 — CID 15405320

IUPAC2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine
SMILESCCCCCCOc1cnc(-c2ccc3c(OCC4OC4CCC)c(F)c(F)cc3c2)nc1
InChIInChI=1S/C26H30F2N2O3/c1-3-5-6-7-11-31-19-14-29-26(30-15-19)17-9-10-20-18(12-17)13-21(27)24(28)25(20)32-16-23-22(33-23)8-4-2/h9-10,12-15,22-23H,3-8,11,16H2,1-2H3
InChIKeyWJPNTCSSZUCNGV-UHFFFAOYSA-N
MW456.53 g/mol
LogP6.48
Rot. Bonds12

About 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine

2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine (PubChem CID 15405320) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine.

Molecular Properties

Compound Name2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine
PubChem CID15405320
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine
SMILESCCCCCCOc1cnc(-c2ccc3c(OCC4OC4CCC)c(F)c(F)cc3c2)nc1
InChIInChI=1S/C26H30F2N2O3/c1-3-5-6-7-11-31-19-14-29-26(30-15-19)17-9-10-20-18(12-17)13-21(27)24(28)25(20)32-16-23-22(33-23)8-4-2/h9-10,12-15,22-23H,3-8,11,16H2,1-2H3
InChIKeyWJPNTCSSZUCNGV-UHFFFAOYSA-N
XLogP6.48
TPSA56.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine?
The IUPAC name of 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine (CID 15405320) is 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine.
What is the SMILES notation for 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine?
The canonical SMILES for 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine is CCCCCCOc1cnc(-c2ccc3c(OCC4OC4CCC)c(F)c(F)cc3c2)nc1.
What is the InChIKey of 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine?
The InChIKey is WJPNTCSSZUCNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-3-5-6-7-11-31-19-14-29-26(30-15-19)17-9-10-20-18(12-17)13-21(27)24(28)25(20)32-16-23-22(33-23)8-4-2/h9-10,12-15,22-23H,3-8,11,16H2,1-2H3.
What are the key properties of 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine?
2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine has a molecular weight of 456.53 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-difluoro-5-[(3-propyloxiran-2-yl)methoxy]naphthalen-2-yl]-5-hexoxypyrimidine is sourced from PubChem (CID 15405320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).