7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride

C19H26ClFN4O2 — CID 10386082

IUPAC7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride
SMILESCc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1.Cl
InChIInChI=1S/C19H25FN4O2.ClH/c1-9-14-16(24(13-4-5-13)19(26)22-18(14)25)10(2)17(15(9)20)23-7-6-12(8-23)11(3)21;/h11-13H,4-8,21H2,1-3H3,(H,22,25,26);1H/t11-,12+;/m1./s1
InChIKeyIEMYEMNYRBXJDD-LYCTWNKOSA-N
MW396.89 g/mol
LogP2.38
Rot. Bonds3

About 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride

7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride (PubChem CID 10386082) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride
PubChem CID10386082
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Name7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride
SMILESCc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1.Cl
InChIInChI=1S/C19H25FN4O2.ClH/c1-9-14-16(24(13-4-5-13)19(26)22-18(14)25)10(2)17(15(9)20)23-7-6-12(8-23)11(3)21;/h11-13H,4-8,21H2,1-3H3,(H,22,25,26);1H/t11-,12+;/m1./s1
InChIKeyIEMYEMNYRBXJDD-LYCTWNKOSA-N
XLogP2.38
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride?
The IUPAC name of 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride (CID 10386082) is 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride is Cc1c(F)c(N2CC[C@H]([C@@H](C)N)C2)c(C)c2c1c(=O)[nH]c(=O)n2C1CC1.Cl.
What is the InChIKey of 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride?
The InChIKey is IEMYEMNYRBXJDD-LYCTWNKOSA-N. The full InChI is InChI=1S/C19H25FN4O2.ClH/c1-9-14-16(24(13-4-5-13)19(26)22-18(14)25)10(2)17(15(9)20)23-7-6-12(8-23)11(3)21;/h11-13H,4-8,21H2,1-3H3,(H,22,25,26);1H/t11-,12+;/m1./s1.
What are the key properties of 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride?
7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride has a molecular weight of 396.89 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5,8-dimethylquinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 10386082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).