4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile

C20H16N4O2 — CID 134539248

IUPAC4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile
SMILESCOc1ccc(CNc2ncc(C(=O)c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C20H16N4O2/c1-26-18-8-4-15(5-9-18)11-22-20-23-12-17(13-24-20)19(25)16-6-2-14(10-21)3-7-16/h2-9,12-13H,11H2,1H3,(H,22,23,24)
InChIKeyRMYLCDCVATXICT-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.20
Rot. Bonds6

About 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile

4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile (PubChem CID 134539248) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile
PubChem CID134539248
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile
SMILESCOc1ccc(CNc2ncc(C(=O)c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C20H16N4O2/c1-26-18-8-4-15(5-9-18)11-22-20-23-12-17(13-24-20)19(25)16-6-2-14(10-21)3-7-16/h2-9,12-13H,11H2,1H3,(H,22,23,24)
InChIKeyRMYLCDCVATXICT-UHFFFAOYSA-N
XLogP3.20
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile (CID 134539248) is 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile is COc1ccc(CNc2ncc(C(=O)c3ccc(C#N)cc3)cn2)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
The InChIKey is RMYLCDCVATXICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-26-18-8-4-15(5-9-18)11-22-20-23-12-17(13-24-20)19(25)16-6-2-14(10-21)3-7-16/h2-9,12-13H,11H2,1H3,(H,22,23,24).
What are the key properties of 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]benzonitrile is sourced from PubChem (CID 134539248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).