4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile

C16H13FN6O — CID 129262547

IUPAC4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCc1c(CNc2ncnc(N)c2C#N)cc2ccc(F)cn2c1=O
InChIInChI=1S/C16H13FN6O/c1-9-10(4-12-3-2-11(17)7-23(12)16(9)24)6-20-15-13(5-18)14(19)21-8-22-15/h2-4,7-8H,6H2,1H3,(H3,19,20,21,22)
InChIKeyBOHJYKGCNGIVFE-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.60
Rot. Bonds3

About 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile

4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 129262547) has the molecular formula C16H13FN6O and a molecular weight of 324.32 g/mol. Its IUPAC name is 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID129262547
Molecular FormulaC16H13FN6O
Molecular Weight324.32 g/mol
Exact Mass324.11
IUPAC Name4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCc1c(CNc2ncnc(N)c2C#N)cc2ccc(F)cn2c1=O
InChIInChI=1S/C16H13FN6O/c1-9-10(4-12-3-2-11(17)7-23(12)16(9)24)6-20-15-13(5-18)14(19)21-8-22-15/h2-4,7-8H,6H2,1H3,(H3,19,20,21,22)
InChIKeyBOHJYKGCNGIVFE-UHFFFAOYSA-N
XLogP1.60
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile (CID 129262547) is 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile is Cc1c(CNc2ncnc(N)c2C#N)cc2ccc(F)cn2c1=O.
What is the InChIKey of 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is BOHJYKGCNGIVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O/c1-9-10(4-12-3-2-11(17)7-23(12)16(9)24)6-20-15-13(5-18)14(19)21-8-22-15/h2-4,7-8H,6H2,1H3,(H3,19,20,21,22).
What are the key properties of 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile?
4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 324.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(7-fluoro-3-methyl-4-oxoquinolizin-2-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).