3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide

C45H45N7O6 — CID 67511392

IUPAC3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCC(=O)N(c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1)c1ccncn1.CCN(C(=O)COC)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C25H28N4O3.C20H17N3O3/c1-5-29(24(30)16-32-4)22-13-20(19-8-6-17(2)7-9-19)12-21(14-22)25(31)28-18(3)23-15-26-10-11-27-23;1-13-3-5-15(6-4-13)16-9-17(20(25)26)11-18(10-16)23(14(2)24)19-7-8-21-12-22-19/h6-15,18H,5,16H2,1-4H3,(H,28,31);3-12H,1-2H3,(H,25,26)
InChIKeyATPHYFVGGZMBFP-UHFFFAOYSA-N
MW779.90 g/mol
LogP7.78
Rot. Bonds12

About 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide

3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 67511392) has the molecular formula C45H45N7O6 and a molecular weight of 779.90 g/mol. Its IUPAC name is 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide
PubChem CID67511392
Molecular FormulaC45H45N7O6
Molecular Weight779.90 g/mol
Exact Mass779.34
IUPAC Name3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCC(=O)N(c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1)c1ccncn1.CCN(C(=O)COC)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C25H28N4O3.C20H17N3O3/c1-5-29(24(30)16-32-4)22-13-20(19-8-6-17(2)7-9-19)12-21(14-22)25(31)28-18(3)23-15-26-10-11-27-23;1-13-3-5-15(6-4-13)16-9-17(20(25)26)11-18(10-16)23(14(2)24)19-7-8-21-12-22-19/h6-15,18H,5,16H2,1-4H3,(H,28,31);3-12H,1-2H3,(H,25,26)
InChIKeyATPHYFVGGZMBFP-UHFFFAOYSA-N
XLogP7.78
TPSA167.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?
The IUPAC name of 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide (CID 67511392) is 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?
The canonical SMILES for 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide is CC(=O)N(c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1)c1ccncn1.CCN(C(=O)COC)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?
The InChIKey is ATPHYFVGGZMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C20H17N3O3/c1-5-29(24(30)16-32-4)22-13-20(19-8-6-17(2)7-9-19)12-21(14-22)25(31)28-18(3)23-15-26-10-11-27-23;1-13-3-5-15(6-4-13)16-9-17(20(25)26)11-18(10-16)23(14(2)24)19-7-8-21-12-22-19/h6-15,18H,5,16H2,1-4H3,(H,28,31);3-12H,1-2H3,(H,25,26).
What are the key properties of 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide?
3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 779.90 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(pyrimidin-4-yl)amino]-5-(4-methylphenyl)benzoic acid;3-[ethyl-(2-methoxyacetyl)amino]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 67511392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).