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

C17H15FN6O2 — CID 11624551

IUPAC2-[7-amino-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)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H15FN6O2/c1-23-15-13(16(25)24(2)17(23)26)12(11(7-20)14(21)22-15)10-5-9(18)4-3-8(10)6-19/h3-5H,7,20H2,1-2H3,(H2,21,22)
InChIKeyVFPBKHMUTLLLAE-UHFFFAOYSA-N
MW354.35 g/mol
LogP0.35
Rot. Bonds2

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

2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 11624551) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
PubChem CID11624551
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name2-[7-amino-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)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H15FN6O2/c1-23-15-13(16(25)24(2)17(23)26)12(11(7-20)14(21)22-15)10-5-9(18)4-3-8(10)6-19/h3-5H,7,20H2,1-2H3,(H2,21,22)
InChIKeyVFPBKHMUTLLLAE-UHFFFAOYSA-N
XLogP0.35
TPSA132.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 11624551) is 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[7-amino-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)c(N)nc2n(C)c1=O.
What is the InChIKey of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The InChIKey is VFPBKHMUTLLLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c1-23-15-13(16(25)24(2)17(23)26)12(11(7-20)14(21)22-15)10-5-9(18)4-3-8(10)6-19/h3-5H,7,20H2,1-2H3,(H2,21,22).
What are the key properties of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 354.35 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 11624551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).