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

C17H16N6O2 — CID 11544575

IUPAC2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCn1c(=O)c2c(-c3ccccc3C#N)c(CN)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H16N6O2/c1-22-15-13(16(24)23(2)17(22)25)12(11(8-19)14(20)21-15)10-6-4-3-5-9(10)7-18/h3-6H,8,19H2,1-2H3,(H2,20,21)
InChIKeyBPVOKDDONNBGTD-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.21
Rot. Bonds2

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

2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 11544575) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID11544575
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCn1c(=O)c2c(-c3ccccc3C#N)c(CN)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H16N6O2/c1-22-15-13(16(24)23(2)17(22)25)12(11(8-19)14(20)21-15)10-6-4-3-5-9(10)7-18/h3-6H,8,19H2,1-2H3,(H2,20,21)
InChIKeyBPVOKDDONNBGTD-UHFFFAOYSA-N
XLogP0.21
TPSA132.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]benzonitrile?
The IUPAC name of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile (CID 11544575) is 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile is Cn1c(=O)c2c(-c3ccccc3C#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]benzonitrile?
The InChIKey is BPVOKDDONNBGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-22-15-13(16(24)23(2)17(22)25)12(11(8-19)14(20)21-15)10-6-4-3-5-9(10)7-18/h3-6H,8,19H2,1-2H3,(H2,20,21).
What are the key properties of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 336.36 g/mol, XLogP of 0.21, 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]benzonitrile is sourced from PubChem (CID 11544575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).