6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione

C16H18F3N3O2 — CID 130220707

IUPAC6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)n(CC2CC(F)(F)C2)c(=O)c2cc(N)c(F)cc21
InChIInChI=1S/C16H18F3N3O2/c1-8(2)22-13-4-11(17)12(20)3-10(13)14(23)21(15(22)24)7-9-5-16(18,19)6-9/h3-4,8-9H,5-7,20H2,1-2H3
InChIKeyGVUXVMFSCJBBJY-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.51
Rot. Bonds3

About 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione

6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione (PubChem CID 130220707) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione
PubChem CID130220707
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)n(CC2CC(F)(F)C2)c(=O)c2cc(N)c(F)cc21
InChIInChI=1S/C16H18F3N3O2/c1-8(2)22-13-4-11(17)12(20)3-10(13)14(23)21(15(22)24)7-9-5-16(18,19)6-9/h3-4,8-9H,5-7,20H2,1-2H3
InChIKeyGVUXVMFSCJBBJY-UHFFFAOYSA-N
XLogP2.51
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
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 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione?
The IUPAC name of 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione (CID 130220707) is 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione.
What is the SMILES notation for 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione?
The canonical SMILES for 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione is CC(C)n1c(=O)n(CC2CC(F)(F)C2)c(=O)c2cc(N)c(F)cc21.
What is the InChIKey of 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione?
The InChIKey is GVUXVMFSCJBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-8(2)22-13-4-11(17)12(20)3-10(13)14(23)21(15(22)24)7-9-5-16(18,19)6-9/h3-4,8-9H,5-7,20H2,1-2H3.
What are the key properties of 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione?
6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione has a molecular weight of 341.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-1-propan-2-ylquinazoline-2,4-dione is sourced from PubChem (CID 130220707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).