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

C17H14FN5O2 — CID 11522935

IUPAC2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)cnc2n(C)c1=O
InChIInChI=1S/C17H14FN5O2/c1-22-15-14(16(24)23(2)17(22)25)13(10(7-20)8-21-15)12-5-11(18)4-3-9(12)6-19/h3-5,8H,7,20H2,1-2H3
InChIKeyUCPJRWMTPLQOPJ-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.77
Rot. Bonds2

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

2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 11522935) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
PubChem CID11522935
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)cnc2n(C)c1=O
InChIInChI=1S/C17H14FN5O2/c1-22-15-14(16(24)23(2)17(22)25)13(10(7-20)8-21-15)12-5-11(18)4-3-9(12)6-19/h3-5,8H,7,20H2,1-2H3
InChIKeyUCPJRWMTPLQOPJ-UHFFFAOYSA-N
XLogP0.77
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.77
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-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 11522935) is 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)cnc2n(C)c1=O.
What is the InChIKey of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The InChIKey is UCPJRWMTPLQOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-22-15-14(16(24)23(2)17(22)25)13(10(7-20)8-21-15)12-5-11(18)4-3-9(12)6-19/h3-5,8H,7,20H2,1-2H3.
What are the key properties of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 339.33 g/mol, XLogP of 0.77, 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-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 11522935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).