3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile

C18H18N6O2 — CID 3233166

IUPAC3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile
SMILESCOCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21
InChIInChI=1S/C18H18N6O2/c1-23(2)18-20-11-14-16(22-18)24(7-8-26-3)17(25)15(21-14)13-6-4-5-12(9-13)10-19/h4-6,9,11H,7-8H2,1-3H3
InChIKeyPNIHIDOAGBXZAB-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.44
Rot. Bonds5

About 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile

3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile (PubChem CID 3233166) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile
PubChem CID3233166
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile
SMILESCOCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21
InChIInChI=1S/C18H18N6O2/c1-23(2)18-20-11-14-16(22-18)24(7-8-26-3)17(25)15(21-14)13-6-4-5-12(9-13)10-19/h4-6,9,11H,7-8H2,1-3H3
InChIKeyPNIHIDOAGBXZAB-UHFFFAOYSA-N
XLogP1.44
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile?
The IUPAC name of 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile (CID 3233166) is 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile is COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21.
What is the InChIKey of 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile?
The InChIKey is PNIHIDOAGBXZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-23(2)18-20-11-14-16(22-18)24(7-8-26-3)17(25)15(21-14)13-6-4-5-12(9-13)10-19/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile?
3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-8-(2-methoxyethyl)-7-oxopteridin-6-yl]benzonitrile is sourced from PubChem (CID 3233166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).