4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid

C37H37ClFN7O6 — CID 137385572

IUPAC4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid
SMILESCCN(CCN1CCN(c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C1=O)CC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2nccn2C)N1
InChIInChI=1S/C37H37ClFN7O6/c1-4-44(17-18-45-19-20-46(37(45)50)25-8-12-27(13-9-25)52-26-10-5-23(6-11-26)35(47)48)22-30-31(36(49)51-3)32(28-14-7-24(39)21-29(28)38)42-33(41-30)34-40-15-16-43(34)2/h5-16,21,32H,4,17-20,22H2,1-3H3,(H,41,42)(H,47,48)
InChIKeyGTAALPKAKJZWDW-UHFFFAOYSA-N
MW730.20 g/mol
LogP5.49
Rot. Bonds13

About 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid

4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid (PubChem CID 137385572) has the molecular formula C37H37ClFN7O6 and a molecular weight of 730.20 g/mol. Its IUPAC name is 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid
PubChem CID137385572
Molecular FormulaC37H37ClFN7O6
Molecular Weight730.20 g/mol
Exact Mass729.25
IUPAC Name4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid
SMILESCCN(CCN1CCN(c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C1=O)CC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2nccn2C)N1
InChIInChI=1S/C37H37ClFN7O6/c1-4-44(17-18-45-19-20-46(37(45)50)25-8-12-27(13-9-25)52-26-10-5-23(6-11-26)35(47)48)22-30-31(36(49)51-3)32(28-14-7-24(39)21-29(28)38)42-33(41-30)34-40-15-16-43(34)2/h5-16,21,32H,4,17-20,22H2,1-3H3,(H,41,42)(H,47,48)
InChIKeyGTAALPKAKJZWDW-UHFFFAOYSA-N
XLogP5.49
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.20
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid with MolForge

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Related Compounds

methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
3-[1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 118102882
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660
3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 129056532
4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-2-methylbenzoic acid;4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]benzoic acid
CID 157273616
5-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]phenyl]-2,2-dimethyl-5-oxopentanoic acid
CID 159491648
4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid;sulfuric acid
CID 175756202
methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-[(2-chlorophenyl)methylcarbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 166779444
methyl 4-(2-chloro-4-fluorophenyl)-6-[[2-[4-[4-(morpholine-4-carbonyl)phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 166779456
methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084953
6-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]pyridine-3-carboxylic acid;3-[[6-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-pyridinyl]oxy]benzoic acid
CID 159782012
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084951

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid (CID 137385572) is 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid is CCN(CCN1CCN(c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C1=O)CC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2nccn2C)N1.
What is the InChIKey of 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid?
The InChIKey is GTAALPKAKJZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN7O6/c1-4-44(17-18-45-19-20-46(37(45)50)25-8-12-27(13-9-25)52-26-10-5-23(6-11-26)35(47)48)22-30-31(36(49)51-3)32(28-14-7-24(39)21-29(28)38)42-33(41-30)34-40-15-16-43(34)2/h5-16,21,32H,4,17-20,22H2,1-3H3,(H,41,42)(H,47,48).
What are the key properties of 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid?
4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid has a molecular weight of 730.20 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl-ethylamino]ethyl]-2-oxoimidazolidin-1-yl]phenoxy]benzoic acid is sourced from PubChem (CID 137385572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).