3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride

C18H25ClFN5O2 — CID 21041098

About 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride

3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride (PubChem CID 21041098) has the molecular formula C18H25ClFN5O2 and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride
• PubChem CID: 21041098
• Molecular Formula: C18H25ClFN5O2
• Molecular Weight: 397.88 g/mol
• Exact Mass: 397.17
• IUPAC Name: 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride
• SMILES: Cc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)cc2c1c(=O)n(N)c(=O)n2C1CC1.Cl
• InChI: InChI=1S/C18H24FN5O2.ClH/c1-9-15-13(23(12-3-4-12)18(26)24(21)17(15)25)7-14(16(9)19)22-6-5-11(8-22)10(2)20;/h7,10-12H,3-6,8,20-21H2,1-2H3;1H/t10-,11+;/m1./s1
• InChIKey: ZYADQXOQEXVASL-DHXVBOOMSA-N
• XLogP: 1.25
• TPSA: 99.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.88
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride?

The IUPAC name of 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride (CID 21041098) is 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride.

What is the SMILES notation for 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride?

The canonical SMILES for 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride is Cc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)cc2c1c(=O)n(N)c(=O)n2C1CC1.Cl.

What is the InChIKey of 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride?

The InChIKey is ZYADQXOQEXVASL-DHXVBOOMSA-N. The full InChI is InChI=1S/C18H24FN5O2.ClH/c1-9-15-13(23(12-3-4-12)18(26)24(21)17(15)25)7-14(16(9)19)22-6-5-11(8-22)10(2)20;/h7,10-12H,3-6,8,20-21H2,1-2H3;1H/t10-,11+;/m1./s1.

What are the key properties of 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride?

3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride has a molecular weight of 397.88 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 21041098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).