4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C18H17FN6 — CID 75637357

IUPAC4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc(F)cc3)=Nc3nnnn32)cc1
InChIInChI=1S/C18H17FN6/c1-24(2)15-9-5-13(6-10-15)17-11-16(12-3-7-14(19)8-4-12)20-18-21-22-23-25(17)18/h3-10,17H,11H2,1-2H3
InChIKeyDPPIATNRAANULF-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.99
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 75637357) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
PubChem CID75637357
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc(F)cc3)=Nc3nnnn32)cc1
InChIInChI=1S/C18H17FN6/c1-24(2)15-9-5-13(6-10-15)17-11-16(12-3-7-14(19)8-4-12)20-18-21-22-23-25(17)18/h3-10,17H,11H2,1-2H3
InChIKeyDPPIATNRAANULF-UHFFFAOYSA-N
XLogP2.99
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640847
5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 139227223
7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 91899145
5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 123530026
7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640097
7-(4-chlorophenyl)-5-thiophen-2-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75634678
5-(4-bromophenyl)-7-(2-chlorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75637505
3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 75638987
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488342
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 75637357) is 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3ccc(F)cc3)=Nc3nnnn32)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The InChIKey is DPPIATNRAANULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6/c1-24(2)15-9-5-13(6-10-15)17-11-16(12-3-7-14(19)8-4-12)20-18-21-22-23-25(17)18/h3-10,17H,11H2,1-2H3.
What are the key properties of 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 336.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 75637357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).