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

C16H20FN5O3 — CID 10291461

IUPAC3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CCC(N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C16H20FN5O3/c1-25-14-12-10(6-11(17)13(14)20-5-4-8(18)7-20)15(23)22(19)16(24)21(12)9-2-3-9/h6,8-9H,2-5,7,18-19H2,1H3
InChIKeyJFMXVEXEGIJVCH-UHFFFAOYSA-N
MW349.37 g/mol
LogP-0.10
Rot. Bonds3

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

3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 10291461) has the molecular formula C16H20FN5O3 and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID10291461
Molecular FormulaC16H20FN5O3
Molecular Weight349.37 g/mol
Exact Mass349.16
IUPAC Name3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CCC(N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C16H20FN5O3/c1-25-14-12-10(6-11(17)13(14)20-5-4-8(18)7-20)15(23)22(19)16(24)21(12)9-2-3-9/h6,8-9H,2-5,7,18-19H2,1H3
InChIKeyJFMXVEXEGIJVCH-UHFFFAOYSA-N
XLogP-0.10
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-0.10
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-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 10291461) is 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2CCC(N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is JFMXVEXEGIJVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O3/c1-25-14-12-10(6-11(17)13(14)20-5-4-8(18)7-20)15(23)22(19)16(24)21(12)9-2-3-9/h6,8-9H,2-5,7,18-19H2,1H3.
What are the key properties of 3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 349.37 g/mol, XLogP of -0.10, 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-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 10291461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).