2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine

C23H26N6O — CID 176902868

IUPAC2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine
SMILESCOc1ccc(N2CCCC2c2ncccn2)cc1N1CCCC1c1ncccn1
InChIInChI=1S/C23H26N6O/c1-30-21-9-8-17(28-14-2-6-18(28)22-24-10-4-11-25-22)16-20(21)29-15-3-7-19(29)23-26-12-5-13-27-23/h4-5,8-13,16,18-19H,2-3,6-7,14-15H2,1H3
InChIKeyITFLWZQINZKWPH-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.96
Rot. Bonds5

About 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine

2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine (PubChem CID 176902868) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine
PubChem CID176902868
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine
SMILESCOc1ccc(N2CCCC2c2ncccn2)cc1N1CCCC1c1ncccn1
InChIInChI=1S/C23H26N6O/c1-30-21-9-8-17(28-14-2-6-18(28)22-24-10-4-11-25-22)16-20(21)29-15-3-7-19(29)23-26-12-5-13-27-23/h4-5,8-13,16,18-19H,2-3,6-7,14-15H2,1H3
InChIKeyITFLWZQINZKWPH-UHFFFAOYSA-N
XLogP3.96
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine?
The IUPAC name of 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine (CID 176902868) is 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine.
What is the SMILES notation for 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine?
The canonical SMILES for 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine is COc1ccc(N2CCCC2c2ncccn2)cc1N1CCCC1c1ncccn1.
What is the InChIKey of 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine?
The InChIKey is ITFLWZQINZKWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-30-21-9-8-17(28-14-2-6-18(28)22-24-10-4-11-25-22)16-20(21)29-15-3-7-19(29)23-26-12-5-13-27-23/h4-5,8-13,16,18-19H,2-3,6-7,14-15H2,1H3.
What are the key properties of 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine?
2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine has a molecular weight of 402.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methoxy-5-(2-pyrimidin-2-ylpyrrolidin-1-yl)phenyl]pyrrolidin-2-yl]pyrimidine is sourced from PubChem (CID 176902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).