ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate

C21H17BrF4N2O2 — CID 150966822

IUPACethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC=NC1c1ccc(F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17BrF4N2O2/c1-2-30-20(29)18-17(10-22)27-11-28-19(18)15-8-7-14(23)9-16(15)12-3-5-13(6-4-12)21(24,25)26/h3-9,11,19H,2,10H2,1H3,(H,27,28)
InChIKeyLNGJXIKFMYZSLV-UHFFFAOYSA-N
MW485.28 g/mol
LogP5.40
Rot. Bonds5

About ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 150966822) has the molecular formula C21H17BrF4N2O2 and a molecular weight of 485.28 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID150966822
Molecular FormulaC21H17BrF4N2O2
Molecular Weight485.28 g/mol
Exact Mass484.04
IUPAC Nameethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC=NC1c1ccc(F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17BrF4N2O2/c1-2-30-20(29)18-17(10-22)27-11-28-19(18)15-8-7-14(23)9-16(15)12-3-5-13(6-4-12)21(24,25)26/h3-9,11,19H,2,10H2,1H3,(H,27,28)
InChIKeyLNGJXIKFMYZSLV-UHFFFAOYSA-N
XLogP5.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 150966822) is ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC=NC1c1ccc(F)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LNGJXIKFMYZSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF4N2O2/c1-2-30-20(29)18-17(10-22)27-11-28-19(18)15-8-7-14(23)9-16(15)12-3-5-13(6-4-12)21(24,25)26/h3-9,11,19H,2,10H2,1H3,(H,27,28).
What are the key properties of ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 485.28 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 150966822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).