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

C21H24BrFN6O4 — CID 90043484

IUPACethyl 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
SMILESCCOC(=O)C1=C(CN2CCO[C@@H](CO)C2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C21H24BrFN6O4/c1-2-32-21(31)17-16(9-29-5-6-33-13(8-29)10-30)26-20(19-24-11-25-28-19)27-18(17)14-4-3-12(23)7-15(14)22/h3-4,7,11,13,18,30H,2,5-6,8-10H2,1H3,(H,26,27)(H,24,25,28)/t13-,18?/m1/s1
InChIKeyYIMSZROSRJOSQO-YJJYDOSJSA-N
MW523.36 g/mol
LogP1.31
Rot. Bonds7

About 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

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 (PubChem CID 90043484) has the molecular formula C21H24BrFN6O4 and a molecular weight of 523.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID90043484
Molecular FormulaC21H24BrFN6O4
Molecular Weight523.36 g/mol
Exact Mass522.10
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(CN2CCO[C@@H](CO)C2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C21H24BrFN6O4/c1-2-32-21(31)17-16(9-29-5-6-33-13(8-29)10-30)26-20(19-24-11-25-28-19)27-18(17)14-4-3-12(23)7-15(14)22/h3-4,7,11,13,18,30H,2,5-6,8-10H2,1H3,(H,26,27)(H,24,25,28)/t13-,18?/m1/s1
InChIKeyYIMSZROSRJOSQO-YJJYDOSJSA-N
XLogP1.31
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
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 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107621
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
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
2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid
CID 163493857
5-[(2R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409614
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
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197
(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
CID 167698170
3-[(2S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCO[C@@H](CO)C2)NC(c2ncn[nH]2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 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?
The InChIKey is YIMSZROSRJOSQO-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H24BrFN6O4/c1-2-32-21(31)17-16(9-29-5-6-33-13(8-29)10-30)26-20(19-24-11-25-28-19)27-18(17)14-4-3-12(23)7-15(14)22/h3-4,7,11,13,18,30H,2,5-6,8-10H2,1H3,(H,26,27)(H,24,25,28)/t13-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).