4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C18H17BrF2N6O2 — CID 141354198

IUPAC4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C(CN2CC[C@@H](F)C2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C18H17BrF2N6O2/c19-12-5-9(20)1-2-11(12)15-14(18(28)29)13(7-27-4-3-10(21)6-27)24-17(25-15)16-22-8-23-26-16/h1-2,5,8,10,15H,3-4,6-7H2,(H,24,25)(H,28,29)(H,22,23,26)/t10-,15?/m1/s1
InChIKeyGWGGYRWKYBIMDX-INHVJJQHSA-N
MW467.27 g/mol
LogP2.18
Rot. Bonds5

About 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 141354198) has the molecular formula C18H17BrF2N6O2 and a molecular weight of 467.27 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID141354198
Molecular FormulaC18H17BrF2N6O2
Molecular Weight467.27 g/mol
Exact Mass466.06
IUPAC Name4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C(CN2CC[C@@H](F)C2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C18H17BrF2N6O2/c19-12-5-9(20)1-2-11(12)15-14(18(28)29)13(7-27-4-3-10(21)6-27)24-17(25-15)16-22-8-23-26-16/h1-2,5,8,10,15H,3-4,6-7H2,(H,24,25)(H,28,29)(H,22,23,26)/t10-,15?/m1/s1
InChIKeyGWGGYRWKYBIMDX-INHVJJQHSA-N
XLogP2.18
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 90043484
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 164839000
(4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-oxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-2-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 118354109
ethyl 4-(2-bromo-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141406294
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350526
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197
3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118392912
2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]oxyacetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 161210120

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-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-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 141354198) is 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-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-[[(3R)-3-fluoropyrrolidin-1-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-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid is O=C(O)C1=C(CN2CC[C@@H](F)C2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is GWGGYRWKYBIMDX-INHVJJQHSA-N. The full InChI is InChI=1S/C18H17BrF2N6O2/c19-12-5-9(20)1-2-11(12)15-14(18(28)29)13(7-27-4-3-10(21)6-27)24-17(25-15)16-22-8-23-26-16/h1-2,5,8,10,15H,3-4,6-7H2,(H,24,25)(H,28,29)(H,22,23,26)/t10-,15?/m1/s1.
What are the key properties of 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 467.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 141354198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).