3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione

C18H24FN5O3 — CID 52945943

IUPAC3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCCC1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CCN1
InChIInChI=1S/C18H24FN5O3/c1-3-10-9-22(7-6-21-10)15-13(19)8-12-14(16(15)27-2)23(11-4-5-11)18(26)24(20)17(12)25/h8,10-11,21H,3-7,9,20H2,1-2H3
InChIKeyCEJXJPIDMRXQSQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.55
Rot. Bonds4

About 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione

3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 52945943) has the molecular formula C18H24FN5O3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID52945943
Molecular FormulaC18H24FN5O3
Molecular Weight377.42 g/mol
Exact Mass377.19
IUPAC Name3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCCC1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CCN1
InChIInChI=1S/C18H24FN5O3/c1-3-10-9-22(7-6-21-10)15-13(19)8-12-14(16(15)27-2)23(11-4-5-11)18(26)24(20)17(12)25/h8,10-11,21H,3-7,9,20H2,1-2H3
InChIKeyCEJXJPIDMRXQSQ-UHFFFAOYSA-N
XLogP0.55
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 52945943) is 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione is CCC1CN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CCN1.
What is the InChIKey of 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is CEJXJPIDMRXQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3/c1-3-10-9-22(7-6-21-10)15-13(19)8-12-14(16(15)27-2)23(11-4-5-11)18(26)24(20)17(12)25/h8,10-11,21H,3-7,9,20H2,1-2H3.
What are the key properties of 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 377.42 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 52945943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).