4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine

C18H18FN5 — CID 141431025

IUPAC4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine
SMILESNc1cc(Nc2nc(N3CCCC3)c3ccccc3n2)ccc1F
InChIInChI=1S/C18H18FN5/c19-14-8-7-12(11-15(14)20)21-18-22-16-6-2-1-5-13(16)17(23-18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,20H2,(H,21,22,23)
InChIKeyULLAVSMTVRKMID-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.69
Rot. Bonds3

About 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine

4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine (PubChem CID 141431025) has the molecular formula C18H18FN5 and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine
PubChem CID141431025
Molecular FormulaC18H18FN5
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine
SMILESNc1cc(Nc2nc(N3CCCC3)c3ccccc3n2)ccc1F
InChIInChI=1S/C18H18FN5/c19-14-8-7-12(11-15(14)20)21-18-22-16-6-2-1-5-13(16)17(23-18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,20H2,(H,21,22,23)
InChIKeyULLAVSMTVRKMID-UHFFFAOYSA-N
XLogP3.69
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine (CID 141431025) is 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine is Nc1cc(Nc2nc(N3CCCC3)c3ccccc3n2)ccc1F.
What is the InChIKey of 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine?
The InChIKey is ULLAVSMTVRKMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5/c19-14-8-7-12(11-15(14)20)21-18-22-16-6-2-1-5-13(16)17(23-18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,20H2,(H,21,22,23).
What are the key properties of 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine?
4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine has a molecular weight of 323.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(4-pyrrolidin-1-ylquinazolin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 141431025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).