8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one

C16H20F2N4O — CID 169155268

IUPAC8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C16H20F2N4O/c1-9-6-11(10(2)19)13-12(7-9)14(23)21(3)15(20-13)22-5-4-16(17,18)8-22/h6-7,10H,4-5,8,19H2,1-3H3/t10-/m1/s1
InChIKeyPBYZCZFQGIOXGA-SNVBAGLBSA-N
MW322.36 g/mol
LogP2.11
Rot. Bonds2

About 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one

8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one (PubChem CID 169155268) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one
PubChem CID169155268
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C16H20F2N4O/c1-9-6-11(10(2)19)13-12(7-9)14(23)21(3)15(20-13)22-5-4-16(17,18)8-22/h6-7,10H,4-5,8,19H2,1-3H3/t10-/m1/s1
InChIKeyPBYZCZFQGIOXGA-SNVBAGLBSA-N
XLogP2.11
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one (CID 169155268) is 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one is Cc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)C3)n(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
The InChIKey is PBYZCZFQGIOXGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20F2N4O/c1-9-6-11(10(2)19)13-12(7-9)14(23)21(3)15(20-13)22-5-4-16(17,18)8-22/h6-7,10H,4-5,8,19H2,1-3H3/t10-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one?
8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one has a molecular weight of 322.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-2-(3,3-difluoropyrrolidin-1-yl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169155268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).