2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C20H15FN6O2 — CID 178058883

IUPAC2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-n3ncc4ccc(F)cc43)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C20H15FN6O2/c1-12-7-16(11-23-9-12)26-19(28)18(13(2)25(6-5-22)20(26)29)27-17-8-15(21)4-3-14(17)10-24-27/h3-4,7-11H,6H2,1-2H3
InChIKeyQNXODIQJDVSBPI-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.01
Rot. Bonds3

About 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058883) has the molecular formula C20H15FN6O2 and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058883
Molecular FormulaC20H15FN6O2
Molecular Weight390.38 g/mol
Exact Mass390.12
IUPAC Name2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-n3ncc4ccc(F)cc43)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C20H15FN6O2/c1-12-7-16(11-23-9-12)26-19(28)18(13(2)25(6-5-22)20(26)29)27-17-8-15(21)4-3-14(17)10-24-27/h3-4,7-11H,6H2,1-2H3
InChIKeyQNXODIQJDVSBPI-UHFFFAOYSA-N
XLogP2.01
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058883) is 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(-n3ncc4ccc(F)cc43)c(C)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is QNXODIQJDVSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2/c1-12-7-16(11-23-9-12)26-19(28)18(13(2)25(6-5-22)20(26)29)27-17-8-15(21)4-3-14(17)10-24-27/h3-4,7-11H,6H2,1-2H3.
What are the key properties of 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 390.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).