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

C16H19F2N5O3 — CID 10109528

IUPAC3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC(N)C(F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C16H19F2N5O3/c1-26-14-12-8(15(24)23(20)16(25)22(12)7-2-3-7)4-9(17)13(14)21-5-10(18)11(19)6-21/h4,7,10-11H,2-3,5-6,19-20H2,1H3
InChIKeyMYNASXNPNLIHST-UHFFFAOYSA-N
MW367.36 g/mol
LogP-0.16
Rot. Bonds3

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

3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 10109528) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID10109528
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC(N)C(F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C16H19F2N5O3/c1-26-14-12-8(15(24)23(20)16(25)22(12)7-2-3-7)4-9(17)13(14)21-5-10(18)11(19)6-21/h4,7,10-11H,2-3,5-6,19-20H2,1H3
InChIKeyMYNASXNPNLIHST-UHFFFAOYSA-N
XLogP-0.16
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 10109528) is 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2CC(N)C(F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is MYNASXNPNLIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-26-14-12-8(15(24)23(20)16(25)22(12)7-2-3-7)4-9(17)13(14)21-5-10(18)11(19)6-21/h4,7,10-11H,2-3,5-6,19-20H2,1H3.
What are the key properties of 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 367.36 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(3-amino-4-fluoropyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 10109528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).