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

C18H25ClFN5O2 — CID 21041098

IUPAC3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride
SMILESCc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)cc2c1c(=O)n(N)c(=O)n2C1CC1.Cl
InChIInChI=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
InChIKeyZYADQXOQEXVASL-DHXVBOOMSA-N
MW397.88 g/mol
LogP1.25
Rot. Bonds3

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 Name3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride
PubChem CID21041098
Molecular FormulaC18H25ClFN5O2
Molecular Weight397.88 g/mol
Exact Mass397.17
IUPAC Name3-amino-7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione;hydrochloride
SMILESCc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)cc2c1c(=O)n(N)c(=O)n2C1CC1.Cl
InChIInChI=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
InChIKeyZYADQXOQEXVASL-DHXVBOOMSA-N
XLogP1.25
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).