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

C29H29N5O3 — CID 158114269

IUPACN-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Cc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1
InChIInChI=1S/C29H29N5O3/c35-26(19-22-9-3-1-4-10-22)21-25-15-14-24(32-33-25)13-7-8-17-34-18-16-27(31-29(34)37)30-28(36)20-23-11-5-2-6-12-23/h1-6,9-12,14-16,18H,7-8,13,17,19-21H2,(H,30,31,36,37)
InChIKeyFQUQDIWVTLSFEI-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.59
Rot. Bonds12

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

N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide (PubChem CID 158114269) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
PubChem CID158114269
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC NameN-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Cc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1
InChIInChI=1S/C29H29N5O3/c35-26(19-22-9-3-1-4-10-22)21-25-15-14-24(32-33-25)13-7-8-17-34-18-16-27(31-29(34)37)30-28(36)20-23-11-5-2-6-12-23/h1-6,9-12,14-16,18H,7-8,13,17,19-21H2,(H,30,31,36,37)
InChIKeyFQUQDIWVTLSFEI-UHFFFAOYSA-N
XLogP3.59
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
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-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
The IUPAC name of N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide (CID 158114269) is N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Cc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1.
What is the InChIKey of N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
The InChIKey is FQUQDIWVTLSFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c35-26(19-22-9-3-1-4-10-22)21-25-15-14-24(32-33-25)13-7-8-17-34-18-16-27(31-29(34)37)30-28(36)20-23-11-5-2-6-12-23/h1-6,9-12,14-16,18H,7-8,13,17,19-21H2,(H,30,31,36,37).
What are the key properties of N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide?
N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide has a molecular weight of 495.58 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide is sourced from PubChem (CID 158114269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).