5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile

C38H30N6O4 — CID 139093267

IUPAC5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(-c2ccnc(-c3ccc(OC)cc3C#N)n2)cc1.COc1ccc(-c2ccnc(-c3ccc(OC)cc3C#N)n2)cc1
InChIInChI=1S/2C19H15N3O2/c2*1-23-15-5-3-13(4-6-15)18-9-10-21-19(22-18)17-8-7-16(24-2)11-14(17)12-20/h2*3-11H,1-2H3
InChIKeyDKIOFPBUVRJGMC-UHFFFAOYSA-N
MW634.70 g/mol
LogP7.40
Rot. Bonds8

About 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile

5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile (PubChem CID 139093267) has the molecular formula C38H30N6O4 and a molecular weight of 634.70 g/mol. Its IUPAC name is 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile
PubChem CID139093267
Molecular FormulaC38H30N6O4
Molecular Weight634.70 g/mol
Exact Mass634.23
IUPAC Name5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(-c2ccnc(-c3ccc(OC)cc3C#N)n2)cc1.COc1ccc(-c2ccnc(-c3ccc(OC)cc3C#N)n2)cc1
InChIInChI=1S/2C19H15N3O2/c2*1-23-15-5-3-13(4-6-15)18-9-10-21-19(22-18)17-8-7-16(24-2)11-14(17)12-20/h2*3-11H,1-2H3
InChIKeyDKIOFPBUVRJGMC-UHFFFAOYSA-N
XLogP7.40
TPSA136.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile?
The IUPAC name of 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile (CID 139093267) is 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile is COc1ccc(-c2ccnc(-c3ccc(OC)cc3C#N)n2)cc1.COc1ccc(-c2ccnc(-c3ccc(OC)cc3C#N)n2)cc1.
What is the InChIKey of 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile?
The InChIKey is DKIOFPBUVRJGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15N3O2/c2*1-23-15-5-3-13(4-6-15)18-9-10-21-19(22-18)17-8-7-16(24-2)11-14(17)12-20/h2*3-11H,1-2H3.
What are the key properties of 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile?
5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 634.70 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 139093267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).