3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

C18H23F2N5O3 — CID 10135295

IUPAC3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC(C(C)N)C(F)(F)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C18H23F2N5O3/c1-9(21)12-7-23(8-18(12,19)20)13-6-5-11-14(15(13)28-2)24(10-3-4-10)17(27)25(22)16(11)26/h5-6,9-10,12H,3-4,7-8,21-22H2,1-2H3
InChIKeyGVYDJTMGSWNLLQ-UHFFFAOYSA-N
MW395.41 g/mol
LogP0.64
Rot. Bonds4

About 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (PubChem CID 10135295) has the molecular formula C18H23F2N5O3 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
PubChem CID10135295
Molecular FormulaC18H23F2N5O3
Molecular Weight395.41 g/mol
Exact Mass395.18
IUPAC Name3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC(C(C)N)C(F)(F)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C18H23F2N5O3/c1-9(21)12-7-23(8-18(12,19)20)13-6-5-11-14(15(13)28-2)24(10-3-4-10)17(27)25(22)16(11)26/h5-6,9-10,12H,3-4,7-8,21-22H2,1-2H3
InChIKeyGVYDJTMGSWNLLQ-UHFFFAOYSA-N
XLogP0.64
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (CID 10135295) is 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is COc1c(N2CC(C(C)N)C(F)(F)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The InChIKey is GVYDJTMGSWNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3/c1-9(21)12-7-23(8-18(12,19)20)13-6-5-11-14(15(13)28-2)24(10-3-4-10)17(27)25(22)16(11)26/h5-6,9-10,12H,3-4,7-8,21-22H2,1-2H3.
What are the key properties of 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione has a molecular weight of 395.41 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[4-(1-aminoethyl)-3,3-difluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 10135295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).