2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid

C22H21BrN2O5 — CID 51963115

IUPAC2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid
SMILESCCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C22H21BrN2O5/c1-3-30-21(28)19-13(2)25(17-9-7-14(8-10-17)11-18(26)27)22(29)24-20(19)15-5-4-6-16(23)12-15/h4-10,12,20H,3,11H2,1-2H3,(H,24,29)(H,26,27)/t20-/m1/s1
InChIKeyADISSAPQFOJWQU-HXUWFJFHSA-N
MW473.32 g/mol
LogP4.18
Rot. Bonds6

About 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid

2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid (PubChem CID 51963115) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid
PubChem CID51963115
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid
SMILESCCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C22H21BrN2O5/c1-3-30-21(28)19-13(2)25(17-9-7-14(8-10-17)11-18(26)27)22(29)24-20(19)15-5-4-6-16(23)12-15/h4-10,12,20H,3,11H2,1-2H3,(H,24,29)(H,26,27)/t20-/m1/s1
InChIKeyADISSAPQFOJWQU-HXUWFJFHSA-N
XLogP4.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(5-ethoxycarbonyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl)benzoic acid
CID 139215831
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
3-[(6R)-6-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
CID 9075752
(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 97022509
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid (CID 51963115) is 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid is CCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@@H]1c1cccc(Br)c1.
What is the InChIKey of 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid?
The InChIKey is ADISSAPQFOJWQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-3-30-21(28)19-13(2)25(17-9-7-14(8-10-17)11-18(26)27)22(29)24-20(19)15-5-4-6-16(23)12-15/h4-10,12,20H,3,11H2,1-2H3,(H,24,29)(H,26,27)/t20-/m1/s1.
What are the key properties of 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid?
2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid has a molecular weight of 473.32 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6R)-6-(3-bromophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 51963115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).