3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile

C25H18ClN3O3 — CID 22618061

IUPAC3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCOc1ccc(-c2nc(Cl)cc(Oc3cc(C#N)ccc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H18ClN3O3/c1-30-20-10-8-19(9-11-20)25-28-23(26)14-24(29-25)32-22-13-18(15-27)7-12-21(22)31-16-17-5-3-2-4-6-17/h2-14H,16H2,1H3
InChIKeyDQDMUQQVJJAREZ-UHFFFAOYSA-N
MW443.89 g/mol
LogP6.05
Rot. Bonds7

About 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile

3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 22618061) has the molecular formula C25H18ClN3O3 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
PubChem CID22618061
Molecular FormulaC25H18ClN3O3
Molecular Weight443.89 g/mol
Exact Mass443.10
IUPAC Name3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
SMILESCOc1ccc(-c2nc(Cl)cc(Oc3cc(C#N)ccc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C25H18ClN3O3/c1-30-20-10-8-19(9-11-20)25-28-23(26)14-24(29-25)32-22-13-18(15-27)7-12-21(22)31-16-17-5-3-2-4-6-17/h2-14H,16H2,1H3
InChIKeyDQDMUQQVJJAREZ-UHFFFAOYSA-N
XLogP6.05
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (CID 22618061) is 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is COc1ccc(-c2nc(Cl)cc(Oc3cc(C#N)ccc3OCc3ccccc3)n2)cc1.
What is the InChIKey of 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is DQDMUQQVJJAREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3/c1-30-20-10-8-19(9-11-20)25-28-23(26)14-24(29-25)32-22-13-18(15-27)7-12-21(22)31-16-17-5-3-2-4-6-17/h2-14H,16H2,1H3.
What are the key properties of 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 443.89 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22618061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).