2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C17H19FN4O — CID 70324970

IUPAC2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(C2=CC(c3cccnc3F)CC=C2)N=C1N
InChIInChI=1S/C17H19FN4O/c1-17(10-14(23)22(2)16(19)21-17)12-6-3-5-11(9-12)13-7-4-8-20-15(13)18/h3-4,6-9,11H,5,10H2,1-2H3,(H2,19,21)
InChIKeyDGVQLAZAHWYBOT-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.13
Rot. Bonds2

About 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70324970) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70324970
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(C)(C2=CC(c3cccnc3F)CC=C2)N=C1N
InChIInChI=1S/C17H19FN4O/c1-17(10-14(23)22(2)16(19)21-17)12-6-3-5-11(9-12)13-7-4-8-20-15(13)18/h3-4,6-9,11H,5,10H2,1-2H3,(H2,19,21)
InChIKeyDGVQLAZAHWYBOT-UHFFFAOYSA-N
XLogP2.13
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70324970) is 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)CC(C)(C2=CC(c3cccnc3F)CC=C2)N=C1N.
What is the InChIKey of 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is DGVQLAZAHWYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-17(10-14(23)22(2)16(19)21-17)12-6-3-5-11(9-12)13-7-4-8-20-15(13)18/h3-4,6-9,11H,5,10H2,1-2H3,(H2,19,21).
What are the key properties of 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 314.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(2-fluoro-3-pyridinyl)cyclohexa-1,5-dien-1-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70324970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).