5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile

C21H20N4O3 — CID 173047408

IUPAC5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2ccnc(Nc3cc(C)c(OC)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C21H20N4O3/c1-13-9-16(11-19(27-3)20(13)28-4)24-21-23-8-7-17(25-21)14-5-6-18(26-2)15(10-14)12-22/h5-11H,1-4H3,(H,23,24,25)
InChIKeyXSXUUZQAKRNXPG-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.09
Rot. Bonds6

About 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile

5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile (PubChem CID 173047408) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile
PubChem CID173047408
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2ccnc(Nc3cc(C)c(OC)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C21H20N4O3/c1-13-9-16(11-19(27-3)20(13)28-4)24-21-23-8-7-17(25-21)14-5-6-18(26-2)15(10-14)12-22/h5-11H,1-4H3,(H,23,24,25)
InChIKeyXSXUUZQAKRNXPG-UHFFFAOYSA-N
XLogP4.09
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile (CID 173047408) is 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile is COc1ccc(-c2ccnc(Nc3cc(C)c(OC)c(OC)c3)n2)cc1C#N.
What is the InChIKey of 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile?
The InChIKey is XSXUUZQAKRNXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-9-16(11-19(27-3)20(13)28-4)24-21-23-8-7-17(25-21)14-5-6-18(26-2)15(10-14)12-22/h5-11H,1-4H3,(H,23,24,25).
What are the key properties of 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile?
5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 376.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxy-5-methylanilino)pyrimidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 173047408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).