2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone

C27H19BrF2N4O2 — CID 87396393

IUPAC2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone
SMILESBrc1ncccn1.COc1cccc(F)c1-c1cccc(-n2cnc(C(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H16F2N2O2.C4H3BrN2/c1-29-21-7-3-6-19(25)22(21)16-4-2-5-18(12-16)27-13-20(26-14-27)23(28)15-8-10-17(24)11-9-15;5-4-6-2-1-3-7-4/h2-14H,1H3;1-3H
InChIKeyUQWVJRXMDAUULY-UHFFFAOYSA-N
MW549.38 g/mol
LogP6.30
Rot. Bonds5

About 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone

2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 87396393) has the molecular formula C27H19BrF2N4O2 and a molecular weight of 549.38 g/mol. Its IUPAC name is 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone
PubChem CID87396393
Molecular FormulaC27H19BrF2N4O2
Molecular Weight549.38 g/mol
Exact Mass548.07
IUPAC Name2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone
SMILESBrc1ncccn1.COc1cccc(F)c1-c1cccc(-n2cnc(C(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H16F2N2O2.C4H3BrN2/c1-29-21-7-3-6-19(25)22(21)16-4-2-5-18(12-16)27-13-20(26-14-27)23(28)15-8-10-17(24)11-9-15;5-4-6-2-1-3-7-4/h2-14H,1H3;1-3H
InChIKeyUQWVJRXMDAUULY-UHFFFAOYSA-N
XLogP6.30
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone (CID 87396393) is 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone is Brc1ncccn1.COc1cccc(F)c1-c1cccc(-n2cnc(C(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is UQWVJRXMDAUULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2.C4H3BrN2/c1-29-21-7-3-6-19(25)22(21)16-4-2-5-18(12-16)27-13-20(26-14-27)23(28)15-8-10-17(24)11-9-15;5-4-6-2-1-3-7-4/h2-14H,1H3;1-3H.
What are the key properties of 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 549.38 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyrimidine;[1-[3-(2-fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 87396393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).