ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate

C24H24N4O4 — CID 58148605

IUPACethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(C(=O)Nc2ccccc2C(C)=O)nc(-c2ccccc2)n1
InChIInChI=1S/C24H24N4O4/c1-3-32-22(30)13-14-25-21-15-20(26-23(28-21)17-9-5-4-6-10-17)24(31)27-19-12-8-7-11-18(19)16(2)29/h4-12,15H,3,13-14H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyKVGCZXBBSIMVHN-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.96
Rot. Bonds9

About ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate

ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate (PubChem CID 58148605) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate
PubChem CID58148605
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Nameethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(C(=O)Nc2ccccc2C(C)=O)nc(-c2ccccc2)n1
InChIInChI=1S/C24H24N4O4/c1-3-32-22(30)13-14-25-21-15-20(26-23(28-21)17-9-5-4-6-10-17)24(31)27-19-12-8-7-11-18(19)16(2)29/h4-12,15H,3,13-14H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyKVGCZXBBSIMVHN-UHFFFAOYSA-N
XLogP3.96
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate (CID 58148605) is ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate is CCOC(=O)CCNc1cc(C(=O)Nc2ccccc2C(C)=O)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate?
The InChIKey is KVGCZXBBSIMVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-3-32-22(30)13-14-25-21-15-20(26-23(28-21)17-9-5-4-6-10-17)24(31)27-19-12-8-7-11-18(19)16(2)29/h4-12,15H,3,13-14H2,1-2H3,(H,27,31)(H,25,26,28).
What are the key properties of ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate?
ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate has a molecular weight of 432.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-[(2-acetylphenyl)carbamoyl]-2-phenylpyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 58148605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).