tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid

C98H88N10O13 — CID 159182019

IUPACtert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1N.CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(-c2ncccn2)ccc1O.Cc1ccc(-c2ncccn2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(-c2ncccn2)ccc1O
InChIInChI=1S/C29H27N3O3.C28H25N3O4.C24H17N3O4.C17H19NO2/c1-19-11-12-22(26-30-15-8-16-31-26)17-24(19)27(33)32-25-18-21(20-9-6-5-7-10-20)13-14-23(25)28(34)35-29(2,3)4;1-28(2,3)35-27(34)21-12-10-19(18-8-5-4-6-9-18)17-23(21)31-26(33)22-16-20(11-13-24(22)32)25-29-14-7-15-30-25;28-21-10-8-17(22-25-11-4-12-26-22)13-19(21)23(29)27-20-14-16(7-9-18(20)24(30)31)15-5-2-1-3-6-15;1-17(2,3)20-16(19)14-10-9-13(11-15(14)18)12-7-5-4-6-8-12/h5-18H,1-4H3,(H,32,33);4-17,32H,1-3H3,(H,31,33);1-14,28H,(H,27,29)(H,30,31);4-11H,18H2,1-3H3
InChIKeyKNABUDHMUFCCTL-UHFFFAOYSA-N
MW1613.84 g/mol
LogP20.41
Rot. Bonds17

About tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid

tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid (PubChem CID 159182019) has the molecular formula C98H88N10O13 and a molecular weight of 1613.84 g/mol. Its IUPAC name is tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Nametert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
PubChem CID159182019
Molecular FormulaC98H88N10O13
Molecular Weight1613.84 g/mol
Exact Mass1612.65
IUPAC Nametert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1N.CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(-c2ncccn2)ccc1O.Cc1ccc(-c2ncccn2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(-c2ncccn2)ccc1O
InChIInChI=1S/C29H27N3O3.C28H25N3O4.C24H17N3O4.C17H19NO2/c1-19-11-12-22(26-30-15-8-16-31-26)17-24(19)27(33)32-25-18-21(20-9-6-5-7-10-20)13-14-23(25)28(34)35-29(2,3)4;1-28(2,3)35-27(34)21-12-10-19(18-8-5-4-6-9-18)17-23(21)31-26(33)22-16-20(11-13-24(22)32)25-29-14-7-15-30-25;28-21-10-8-17(22-25-11-4-12-26-22)13-19(21)23(29)27-20-14-16(7-9-18(20)24(30)31)15-5-2-1-3-6-15;1-17(2,3)20-16(19)14-10-9-13(11-15(14)18)12-7-5-4-6-8-12/h5-18H,1-4H3,(H,32,33);4-17,32H,1-3H3,(H,31,33);1-14,28H,(H,27,29)(H,30,31);4-11H,18H2,1-3H3
InChIKeyKNABUDHMUFCCTL-UHFFFAOYSA-N
XLogP20.41
TPSA347.32 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.84
LogP ≤ 520.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid with MolForge

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Related Compounds

tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
2-[(2-hydroxy-4-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 66990128
tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
CID 160517661
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608
tert-butyl 2-[(5-cyclohexyl-2-hydroxybenzoyl)amino]-4-phenylbenzoate
CID 58508599
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
CID 58508787
2-[(3-methylpyridine-2-carbonyl)amino]-4-phenylbenzoic acid
CID 67343058
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
CID 58508746
2-[(2-hydroxy-5-phenoxybenzoyl)amino]-4-phenylbenzoic acid
CID 58508485
tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid?
The IUPAC name of tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid (CID 159182019) is tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid.
What is the SMILES notation for tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid?
The canonical SMILES for tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1N.CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(-c2ncccn2)ccc1O.Cc1ccc(-c2ncccn2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(-c2ncccn2)ccc1O.
What is the InChIKey of tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid?
The InChIKey is KNABUDHMUFCCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3.C28H25N3O4.C24H17N3O4.C17H19NO2/c1-19-11-12-22(26-30-15-8-16-31-26)17-24(19)27(33)32-25-18-21(20-9-6-5-7-10-20)13-14-23(25)28(34)35-29(2,3)4;1-28(2,3)35-27(34)21-12-10-19(18-8-5-4-6-9-18)17-23(21)31-26(33)22-16-20(11-13-24(22)32)25-29-14-7-15-30-25;28-21-10-8-17(22-25-11-4-12-26-22)13-19(21)23(29)27-20-14-16(7-9-18(20)24(30)31)15-5-2-1-3-6-15;1-17(2,3)20-16(19)14-10-9-13(11-15(14)18)12-7-5-4-6-8-12/h5-18H,1-4H3,(H,32,33);4-17,32H,1-3H3,(H,31,33);1-14,28H,(H,27,29)(H,30,31);4-11H,18H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid?
tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid has a molecular weight of 1613.84 g/mol, XLogP of 20.41, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid is sourced from PubChem (CID 159182019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).