2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C63H53N11O14 — CID 158003989

IUPAC2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(N)c2)[nH]c(=O)c1O.COC(=O)c1nc(-c2cccc(NC(=O)NC(c3ccccc3)c3ccccc3)c2)[nH]c(=O)c1O.O=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N4O5.C25H20N4O5.C12H11N3O4/c1-35-25(33)21-22(31)24(32)30-23(28-21)18-13-8-14-19(15-18)27-26(34)29-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17;30-21-20(24(32)33)27-22(29-23(21)31)17-12-7-13-18(14-17)26-25(34)28-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16;1-19-12(18)8-9(16)11(17)15-10(14-8)6-3-2-4-7(13)5-6/h2-15,20,31H,1H3,(H2,27,29,34)(H,28,30,32);1-14,19,30H,(H,32,33)(H2,26,28,34)(H,27,29,31);2-5,16H,13H2,1H3,(H,14,15,17)
InChIKeyFEBIUDSLEULVGN-UHFFFAOYSA-N
MW1188.18 g/mol
LogP8.10
Rot. Bonds14

About 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 158003989) has the molecular formula C63H53N11O14 and a molecular weight of 1188.18 g/mol. Its IUPAC name is 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID158003989
Molecular FormulaC63H53N11O14
Molecular Weight1188.18 g/mol
Exact Mass1187.38
IUPAC Name2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(N)c2)[nH]c(=O)c1O.COC(=O)c1nc(-c2cccc(NC(=O)NC(c3ccccc3)c3ccccc3)c2)[nH]c(=O)c1O.O=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N4O5.C25H20N4O5.C12H11N3O4/c1-35-25(33)21-22(31)24(32)30-23(28-21)18-13-8-14-19(15-18)27-26(34)29-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17;30-21-20(24(32)33)27-22(29-23(21)31)17-12-7-13-18(14-17)26-25(34)28-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16;1-19-12(18)8-9(16)11(17)15-10(14-8)6-3-2-4-7(13)5-6/h2-15,20,31H,1H3,(H2,27,29,34)(H,28,30,32);1-14,19,30H,(H,32,33)(H2,26,28,34)(H,27,29,31);2-5,16H,13H2,1H3,(H,14,15,17)
InChIKeyFEBIUDSLEULVGN-UHFFFAOYSA-N
XLogP8.10
TPSA396.12 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.18
LogP ≤ 58.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate with MolForge

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Related Compounds

5-hydroxy-6-oxo-2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434305
2-[3-[(2-chlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434290
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434346
2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434331
5-hydroxy-6-oxo-2-[2-(phenylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434234
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]acetamide
CID 137125323
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
CID 135425165
5-hydroxy-2-[2-(1-naphthalen-1-ylethylcarbamoylamino)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434228
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555
[3-(benzhydrylcarbamoylamino)phenyl] acetate
CID 108865115
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 158003989) is 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2cccc(N)c2)[nH]c(=O)c1O.COC(=O)c1nc(-c2cccc(NC(=O)NC(c3ccccc3)c3ccccc3)c2)[nH]c(=O)c1O.O=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is FEBIUDSLEULVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5.C25H20N4O5.C12H11N3O4/c1-35-25(33)21-22(31)24(32)30-23(28-21)18-13-8-14-19(15-18)27-26(34)29-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17;30-21-20(24(32)33)27-22(29-23(21)31)17-12-7-13-18(14-17)26-25(34)28-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16;1-19-12(18)8-9(16)11(17)15-10(14-8)6-3-2-4-7(13)5-6/h2-15,20,31H,1H3,(H2,27,29,34)(H,28,30,32);1-14,19,30H,(H,32,33)(H2,26,28,34)(H,27,29,31);2-5,16H,13H2,1H3,(H,14,15,17).
What are the key properties of 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 1188.18 g/mol, XLogP of 8.10, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 158003989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).