2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C18H16FN5O2 — CID 11624524

IUPAC2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCc1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H16FN5O2/c1-9-13(8-21)14(12-6-11(19)5-4-10(12)7-20)15-16(22-9)23(2)18(26)24(3)17(15)25/h4-6H,8,21H2,1-3H3
InChIKeyYYXIAIHZOQWCIZ-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.08
Rot. Bonds2

About 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 11624524) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
PubChem CID11624524
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCc1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H16FN5O2/c1-9-13(8-21)14(12-6-11(19)5-4-10(12)7-20)15-16(22-9)23(2)18(26)24(3)17(15)25/h4-6H,8,21H2,1-3H3
InChIKeyYYXIAIHZOQWCIZ-UHFFFAOYSA-N
XLogP1.08
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 11624524) is 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is Cc1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The InChIKey is YYXIAIHZOQWCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-9-13(8-21)14(12-6-11(19)5-4-10(12)7-20)15-16(22-9)23(2)18(26)24(3)17(15)25/h4-6H,8,21H2,1-3H3.
What are the key properties of 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 353.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 11624524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).