ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate

C21H17FN6O4 — CID 172698248

IUPACethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OCc3cccc(F)c3)c(-n3cnnn3)c2)[nH]c1=O
InChIInChI=1S/C21H17FN6O4/c1-2-31-21(30)16-10-23-19(25-20(16)29)14-6-7-18(17(9-14)28-12-24-26-27-28)32-11-13-4-3-5-15(22)8-13/h3-10,12H,2,11H2,1H3,(H,23,25,29)
InChIKeyCPOWCPWFTIDRPR-UHFFFAOYSA-N
MW436.40 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 172698248) has the molecular formula C21H17FN6O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID172698248
Molecular FormulaC21H17FN6O4
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OCc3cccc(F)c3)c(-n3cnnn3)c2)[nH]c1=O
InChIInChI=1S/C21H17FN6O4/c1-2-31-21(30)16-10-23-19(25-20(16)29)14-6-7-18(17(9-14)28-12-24-26-27-28)32-11-13-4-3-5-15(22)8-13/h3-10,12H,2,11H2,1H3,(H,23,25,29)
InChIKeyCPOWCPWFTIDRPR-UHFFFAOYSA-N
XLogP2.31
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 172698248) is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(OCc3cccc(F)c3)c(-n3cnnn3)c2)[nH]c1=O.
What is the InChIKey of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is CPOWCPWFTIDRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O4/c1-2-31-21(30)16-10-23-19(25-20(16)29)14-6-7-18(17(9-14)28-12-24-26-27-28)32-11-13-4-3-5-15(22)8-13/h3-10,12H,2,11H2,1H3,(H,23,25,29).
What are the key properties of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 436.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 172698248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).