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

C21H25BrFN7O3 — CID 141354193

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

4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 141354193) has the molecular formula C21H25BrFN7O3 and a molecular weight of 522.38 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 141354193
• Molecular Formula: C21H25BrFN7O3
• Molecular Weight: 522.38 g/mol
• Exact Mass: 521.12
• IUPAC Name: 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CN(C)C[C@@H]1CN(CC2=C(C(=O)O)C(c3ccc(F)cc3Br)N=C(c3ncn[nH]3)N2)CCO1
• InChI: InChI=1S/C21H25BrFN7O3/c1-29(2)8-13-9-30(5-6-33-13)10-16-17(21(31)32)18(14-4-3-12(23)7-15(14)22)27-20(26-16)19-24-11-25-28-19/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3,(H,26,27)(H,31,32)(H,24,25,28)/t13-,18?/m1/s1
• InChIKey: CFJIUYHPDBUDDI-YJJYDOSJSA-N
• XLogP: 1.40
• TPSA: 118.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 141354193) is 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CN(C)C[C@@H]1CN(CC2=C(C(=O)O)C(c3ccc(F)cc3Br)N=C(c3ncn[nH]3)N2)CCO1.

What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is CFJIUYHPDBUDDI-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H25BrFN7O3/c1-29(2)8-13-9-30(5-6-33-13)10-16-17(21(31)32)18(14-4-3-12(23)7-15(14)22)27-20(26-16)19-24-11-25-28-19/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3,(H,26,27)(H,31,32)(H,24,25,28)/t13-,18?/m1/s1.

What are the key properties of 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 522.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 141354193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).