4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid

C20H18BrF4N7O3 — CID 141354192

IUPAC4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C(CN2CCN(C(=O)C(F)(F)F)CC2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C20H18BrF4N7O3/c21-12-7-10(22)1-2-11(12)15-14(18(33)34)13(28-17(29-15)16-26-9-27-30-16)8-31-3-5-32(6-4-31)19(35)20(23,24)25/h1-2,7,9,15H,3-6,8H2,(H,28,29)(H,33,34)(H,26,27,30)
InChIKeyCRPJEELUFLRDKD-UHFFFAOYSA-N
MW560.31 g/mol
LogP1.84
Rot. Bonds5

About 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 141354192) has the molecular formula C20H18BrF4N7O3 and a molecular weight of 560.31 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID141354192
Molecular FormulaC20H18BrF4N7O3
Molecular Weight560.31 g/mol
Exact Mass559.06
IUPAC Name4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C(CN2CCN(C(=O)C(F)(F)F)CC2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C20H18BrF4N7O3/c21-12-7-10(22)1-2-11(12)15-14(18(33)34)13(28-17(29-15)16-26-9-27-30-16)8-31-3-5-32(6-4-31)19(35)20(23,24)25/h1-2,7,9,15H,3-6,8H2,(H,28,29)(H,33,34)(H,26,27,30)
InChIKeyCRPJEELUFLRDKD-UHFFFAOYSA-N
XLogP1.84
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid (CID 141354192) is 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid is O=C(O)C1=C(CN2CCN(C(=O)C(F)(F)F)CC2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is CRPJEELUFLRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF4N7O3/c21-12-7-10(22)1-2-11(12)15-14(18(33)34)13(28-17(29-15)16-26-9-27-30-16)8-31-3-5-32(6-4-31)19(35)20(23,24)25/h1-2,7,9,15H,3-6,8H2,(H,28,29)(H,33,34)(H,26,27,30).
What are the key properties of 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 560.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-6-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 141354192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).