2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine

C15H14Cl2N6 — CID 91067470

IUPAC2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine
SMILES[N-]=[N+]=Nc1nc(Cl)c(Cc2cccc(Cl)c2)c(N2CCCC2)n1
InChIInChI=1S/C15H14Cl2N6/c16-11-5-3-4-10(8-11)9-12-13(17)19-15(21-22-18)20-14(12)23-6-1-2-7-23/h3-5,8H,1-2,6-7,9H2
InChIKeyAAVWFGCUDIUXRX-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.92
Rot. Bonds4

About 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine

2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine (PubChem CID 91067470) has the molecular formula C15H14Cl2N6 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine
PubChem CID91067470
Molecular FormulaC15H14Cl2N6
Molecular Weight349.23 g/mol
Exact Mass348.07
IUPAC Name2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine
SMILES[N-]=[N+]=Nc1nc(Cl)c(Cc2cccc(Cl)c2)c(N2CCCC2)n1
InChIInChI=1S/C15H14Cl2N6/c16-11-5-3-4-10(8-11)9-12-13(17)19-15(21-22-18)20-14(12)23-6-1-2-7-23/h3-5,8H,1-2,6-7,9H2
InChIKeyAAVWFGCUDIUXRX-UHFFFAOYSA-N
XLogP4.92
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine (CID 91067470) is 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine is [N-]=[N+]=Nc1nc(Cl)c(Cc2cccc(Cl)c2)c(N2CCCC2)n1.
What is the InChIKey of 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is AAVWFGCUDIUXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6/c16-11-5-3-4-10(8-11)9-12-13(17)19-15(21-22-18)20-14(12)23-6-1-2-7-23/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine?
2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 349.23 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 91067470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).