N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide

C25H28N6O3 — CID 22379172

IUPACN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide
SMILESCC(=O)NCCNc1cc(NC(=O)C(=O)N(C)CCc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H28N6O3/c1-18(32)26-14-15-27-21-17-22(29-23(28-21)20-11-7-4-8-12-20)30-24(33)25(34)31(2)16-13-19-9-5-3-6-10-19/h3-12,17H,13-16H2,1-2H3,(H,26,32)(H2,27,28,29,30,33)
InChIKeyOCHAJCPRJKVCCB-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.33
Rot. Bonds9

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide (PubChem CID 22379172) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide
PubChem CID22379172
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide
SMILESCC(=O)NCCNc1cc(NC(=O)C(=O)N(C)CCc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H28N6O3/c1-18(32)26-14-15-27-21-17-22(29-23(28-21)20-11-7-4-8-12-20)30-24(33)25(34)31(2)16-13-19-9-5-3-6-10-19/h3-12,17H,13-16H2,1-2H3,(H,26,32)(H2,27,28,29,30,33)
InChIKeyOCHAJCPRJKVCCB-UHFFFAOYSA-N
XLogP2.33
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide (CID 22379172) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide is CC(=O)NCCNc1cc(NC(=O)C(=O)N(C)CCc2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide?
The InChIKey is OCHAJCPRJKVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18(32)26-14-15-27-21-17-22(29-23(28-21)20-11-7-4-8-12-20)30-24(33)25(34)31(2)16-13-19-9-5-3-6-10-19/h3-12,17H,13-16H2,1-2H3,(H,26,32)(H2,27,28,29,30,33).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide has a molecular weight of 460.54 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-N'-methyl-N'-(2-phenylethyl)oxamide is sourced from PubChem (CID 22379172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).