ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate

C21H17ClN6O4 — CID 175113855

IUPACethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(-c2ccc(OCc3cccc(Cl)c3)c(-n3cnnn3)c2)c1=O
InChIInChI=1S/C21H17ClN6O4/c1-2-31-21(30)17-10-23-12-27(20(17)29)16-6-7-19(18(9-16)28-13-24-25-26-28)32-11-14-4-3-5-15(22)8-14/h3-10,12-13H,2,11H2,1H3
InChIKeyPENGJQPMEDVCKK-UHFFFAOYSA-N
MW452.86 g/mol
LogP2.62
Rot. Bonds7

About ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate

ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 175113855) has the molecular formula C21H17ClN6O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate
PubChem CID175113855
Molecular FormulaC21H17ClN6O4
Molecular Weight452.86 g/mol
Exact Mass452.10
IUPAC Nameethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(-c2ccc(OCc3cccc(Cl)c3)c(-n3cnnn3)c2)c1=O
InChIInChI=1S/C21H17ClN6O4/c1-2-31-21(30)17-10-23-12-27(20(17)29)16-6-7-19(18(9-16)28-13-24-25-26-28)32-11-14-4-3-5-15(22)8-14/h3-10,12-13H,2,11H2,1H3
InChIKeyPENGJQPMEDVCKK-UHFFFAOYSA-N
XLogP2.62
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 172698248
1-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazole
CID 7697447
5-chloro-N-[(3-chlorophenyl)methyl]-2-methoxy-N-methyl-4-(tetrazol-1-yl)benzamide
CID 87000624
ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
CID 55086211
N-[(3-chlorophenyl)methyl]-3-(tetrazol-1-yl)benzamide
CID 51158739
2-[4-[(3-bromophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 175112107
N-[(3-chlorophenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 9208938
(3-chlorophenyl)methyl 4-chloropyridine-3-carboxylate
CID 115885965
ethyl 4-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 42582252
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate (CID 175113855) is ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cncn(-c2ccc(OCc3cccc(Cl)c3)c(-n3cnnn3)c2)c1=O.
What is the InChIKey of ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is PENGJQPMEDVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4/c1-2-31-21(30)17-10-23-12-27(20(17)29)16-6-7-19(18(9-16)28-13-24-25-26-28)32-11-14-4-3-5-15(22)8-14/h3-10,12-13H,2,11H2,1H3.
What are the key properties of ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate?
ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 452.86 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 175113855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).