2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one

C11H12FN5O — CID 167831443

IUPAC2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one
SMILESCn1cnc2nc(N3CCC=C(F)C3)[nH]c(=O)c21
InChIInChI=1S/C11H12FN5O/c1-16-6-13-9-8(16)10(18)15-11(14-9)17-4-2-3-7(12)5-17/h3,6H,2,4-5H2,1H3,(H,14,15,18)
InChIKeyAVYTZUZPZCCVMQ-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.72
Rot. Bonds1

About 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one

2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one (PubChem CID 167831443) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one.

Molecular Properties

Compound Name2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one
PubChem CID167831443
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one
SMILESCn1cnc2nc(N3CCC=C(F)C3)[nH]c(=O)c21
InChIInChI=1S/C11H12FN5O/c1-16-6-13-9-8(16)10(18)15-11(14-9)17-4-2-3-7(12)5-17/h3,6H,2,4-5H2,1H3,(H,14,15,18)
InChIKeyAVYTZUZPZCCVMQ-UHFFFAOYSA-N
XLogP0.72
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-Methylguanine
CID 135398679
9-Methylguanine
CID 135403591
2,9-Diacetylguanine
CID 135433594
9-Ethylguanine
CID 135415584
(E)-9-(4-Phosphonobut-3-enyl)guanine
CID 135432844
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
[(Z)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135541417
2-amino-9-propyl-3H-purin-6-one
CID 135415585
Pentylguanine
CID 135415587
7-Ethylguanine
CID 135448391
1,9-Dimethylguanine
CID 123508
2-Ammonio-6,9-dihydro-7,9-dimethyl-6-oxo-1H-purinium
CID 135422156

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one?
The IUPAC name of 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one (CID 167831443) is 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one.
What is the SMILES notation for 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one?
The canonical SMILES for 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one is Cn1cnc2nc(N3CCC=C(F)C3)[nH]c(=O)c21.
What is the InChIKey of 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one?
The InChIKey is AVYTZUZPZCCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c1-16-6-13-9-8(16)10(18)15-11(14-9)17-4-2-3-7(12)5-17/h3,6H,2,4-5H2,1H3,(H,14,15,18).
What are the key properties of 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one?
2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one has a molecular weight of 249.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one is sourced from PubChem (CID 167831443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).