1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C20H22ClN7O — CID 11517174

IUPAC1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(-n2ccnc2Nc2ccccc2Cl)ncn1
InChIInChI=1S/C20H22ClN7O/c21-15-5-1-2-6-16(15)26-20-23-9-12-28(20)18-13-17(24-14-25-18)22-8-4-11-27-10-3-7-19(27)29/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)(H,22,24,25)
InChIKeyYLWSQUFUEJKNEJ-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.48
Rot. Bonds8

About 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 11517174) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID11517174
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(-n2ccnc2Nc2ccccc2Cl)ncn1
InChIInChI=1S/C20H22ClN7O/c21-15-5-1-2-6-16(15)26-20-23-9-12-28(20)18-13-17(24-14-25-18)22-8-4-11-27-10-3-7-19(27)29/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)(H,22,24,25)
InChIKeyYLWSQUFUEJKNEJ-UHFFFAOYSA-N
XLogP3.48
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.48
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 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 11517174) is 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1cc(-n2ccnc2Nc2ccccc2Cl)ncn1.
What is the InChIKey of 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is YLWSQUFUEJKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-15-5-1-2-6-16(15)26-20-23-9-12-28(20)18-13-17(24-14-25-18)22-8-4-11-27-10-3-7-19(27)29/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,23,26)(H,22,24,25).
What are the key properties of 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 411.90 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 11517174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).