1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

C24H24N6O4 — CID 52944555

IUPAC1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(NCCCN2CCCC2=O)ncc1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O4/c31-21-12-6-14-29(21)15-7-13-25-24-26-16-20(30(33)34)23(28-24)27-19-11-5-4-10-18(19)22(32)17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2,(H2,25,26,27,28)
InChIKeyNMHMTWPTTIWVIQ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.78
Rot. Bonds10

About 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 52944555) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID52944555
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(NCCCN2CCCC2=O)ncc1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O4/c31-21-12-6-14-29(21)15-7-13-25-24-26-16-20(30(33)34)23(28-24)27-19-11-5-4-10-18(19)22(32)17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2,(H2,25,26,27,28)
InChIKeyNMHMTWPTTIWVIQ-UHFFFAOYSA-N
XLogP3.78
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (CID 52944555) is 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is O=C(c1ccccc1)c1ccccc1Nc1nc(NCCCN2CCCC2=O)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is NMHMTWPTTIWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c31-21-12-6-14-29(21)15-7-13-25-24-26-16-20(30(33)34)23(28-24)27-19-11-5-4-10-18(19)22(32)17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2,(H2,25,26,27,28).
What are the key properties of 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 460.49 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 52944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).