ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C20H19BrFN3O2 — CID 171053468

IUPACethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(Nc2ccc(Br)cc2)=NC1c1ccc(F)cc1
InChIInChI=1S/C20H19BrFN3O2/c1-3-27-19(26)17-12(2)23-20(24-16-10-6-14(21)7-11-16)25-18(17)13-4-8-15(22)9-5-13/h4-11,18H,3H2,1-2H3,(H2,23,24,25)
InChIKeyQVLLEDNSXCYUBW-UHFFFAOYSA-N
MW432.29 g/mol
LogP4.54
Rot. Bonds4

About ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 171053468) has the molecular formula C20H19BrFN3O2 and a molecular weight of 432.29 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID171053468
Molecular FormulaC20H19BrFN3O2
Molecular Weight432.29 g/mol
Exact Mass431.06
IUPAC Nameethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(Nc2ccc(Br)cc2)=NC1c1ccc(F)cc1
InChIInChI=1S/C20H19BrFN3O2/c1-3-27-19(26)17-12(2)23-20(24-16-10-6-14(21)7-11-16)25-18(17)13-4-8-15(22)9-5-13/h4-11,18H,3H2,1-2H3,(H2,23,24,25)
InChIKeyQVLLEDNSXCYUBW-UHFFFAOYSA-N
XLogP4.54
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 171053468) is ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(Nc2ccc(Br)cc2)=NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is QVLLEDNSXCYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O2/c1-3-27-19(26)17-12(2)23-20(24-16-10-6-14(21)7-11-16)25-18(17)13-4-8-15(22)9-5-13/h4-11,18H,3H2,1-2H3,(H2,23,24,25).
What are the key properties of ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 432.29 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 171053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).