4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline

C19H19FN6 — CID 175650939

IUPAC4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline
SMILESCc1cc(N2CC3CC(C2)N3c2ncnc3ccc(F)cc23)nc(C)n1
InChIInChI=1S/C19H19FN6/c1-11-5-18(24-12(2)23-11)25-8-14-7-15(9-25)26(14)19-16-6-13(20)3-4-17(16)21-10-22-19/h3-6,10,14-15H,7-9H2,1-2H3
InChIKeyBGHXBNSPIIDPLD-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.64
Rot. Bonds2

About 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline

4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline (PubChem CID 175650939) has the molecular formula C19H19FN6 and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline.

Molecular Properties

Compound Name4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline
PubChem CID175650939
Molecular FormulaC19H19FN6
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Name4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline
SMILESCc1cc(N2CC3CC(C2)N3c2ncnc3ccc(F)cc23)nc(C)n1
InChIInChI=1S/C19H19FN6/c1-11-5-18(24-12(2)23-11)25-8-14-7-15(9-25)26(14)19-16-6-13(20)3-4-17(16)21-10-22-19/h3-6,10,14-15H,7-9H2,1-2H3
InChIKeyBGHXBNSPIIDPLD-UHFFFAOYSA-N
XLogP2.64
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline?
The IUPAC name of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline (CID 175650939) is 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline.
What is the SMILES notation for 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline?
The canonical SMILES for 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline is Cc1cc(N2CC3CC(C2)N3c2ncnc3ccc(F)cc23)nc(C)n1.
What is the InChIKey of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline?
The InChIKey is BGHXBNSPIIDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6/c1-11-5-18(24-12(2)23-11)25-8-14-7-15(9-25)26(14)19-16-6-13(20)3-4-17(16)21-10-22-19/h3-6,10,14-15H,7-9H2,1-2H3.
What are the key properties of 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline?
4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline has a molecular weight of 350.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroquinazoline is sourced from PubChem (CID 175650939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).