N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C28H28N6O3 — CID 118622458

IUPACN-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1
InChIInChI=1S/C28H28N6O3/c35-26(19-21-9-3-1-4-10-21)29-24-16-18-34(28(37)31-24)17-8-7-13-23-14-15-25(33-32-23)30-27(36)20-22-11-5-2-6-12-22/h1-6,9-12,14-16,18H,7-8,13,17,19-20H2,(H,30,33,36)(H,29,31,35,37)
InChIKeyBSVKBSSSPTWGTP-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.42
Rot. Bonds11

About N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 118622458) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID118622458
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC NameN-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1
InChIInChI=1S/C28H28N6O3/c35-26(19-21-9-3-1-4-10-21)29-24-16-18-34(28(37)31-24)17-8-7-13-23-14-15-25(33-32-23)30-27(36)20-22-11-5-2-6-12-22/h1-6,9-12,14-16,18H,7-8,13,17,19-20H2,(H,30,33,36)(H,29,31,35,37)
InChIKeyBSVKBSSSPTWGTP-UHFFFAOYSA-N
XLogP3.42
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 118622458) is N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1.
What is the InChIKey of N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is BSVKBSSSPTWGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c35-26(19-21-9-3-1-4-10-21)29-24-16-18-34(28(37)31-24)17-8-7-13-23-14-15-25(33-32-23)30-27(36)20-22-11-5-2-6-12-22/h1-6,9-12,14-16,18H,7-8,13,17,19-20H2,(H,30,33,36)(H,29,31,35,37).
What are the key properties of N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 496.57 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 118622458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).