N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide

C23H31N7O4 — CID 22378844

IUPACN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide
SMILESCOCCN1CCN(C(=O)C(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H31N7O4/c1-17(31)24-8-9-25-19-16-20(27-21(26-19)18-6-4-3-5-7-18)28-22(32)23(33)30-12-10-29(11-13-30)14-15-34-2/h3-7,16H,8-15H2,1-2H3,(H,24,31)(H2,25,26,27,28,32)
InChIKeySPKLMEIZEHXRKU-UHFFFAOYSA-N
MW469.55 g/mol
LogP0.42
Rot. Bonds9

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 22378844) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID22378844
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide
SMILESCOCCN1CCN(C(=O)C(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H31N7O4/c1-17(31)24-8-9-25-19-16-20(27-21(26-19)18-6-4-3-5-7-18)28-22(32)23(33)30-12-10-29(11-13-30)14-15-34-2/h3-7,16H,8-15H2,1-2H3,(H,24,31)(H2,25,26,27,28,32)
InChIKeySPKLMEIZEHXRKU-UHFFFAOYSA-N
XLogP0.42
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide (CID 22378844) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide is COCCN1CCN(C(=O)C(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is SPKLMEIZEHXRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-17(31)24-8-9-25-19-16-20(27-21(26-19)18-6-4-3-5-7-18)28-22(32)23(33)30-12-10-29(11-13-30)14-15-34-2/h3-7,16H,8-15H2,1-2H3,(H,24,31)(H2,25,26,27,28,32).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 469.55 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 22378844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).