6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile

C26H22N6O3 — CID 166626111

IUPAC6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H22N6O3/c1-4-29-22-13-23(32-26(31-22)30-19-8-5-16(14-27)6-9-19)35-25-21(33-2)12-18-11-17(15-28)7-10-20(18)24(25)34-3/h5-13H,4H2,1-3H3,(H2,29,30,31,32)
InChIKeyKBPBNZRHOWWRCO-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.36
Rot. Bonds8

About 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile

6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (PubChem CID 166626111) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
PubChem CID166626111
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H22N6O3/c1-4-29-22-13-23(32-26(31-22)30-19-8-5-16(14-27)6-9-19)35-25-21(33-2)12-18-11-17(15-28)7-10-20(18)24(25)34-3/h5-13H,4H2,1-3H3,(H2,29,30,31,32)
InChIKeyKBPBNZRHOWWRCO-UHFFFAOYSA-N
XLogP5.36
TPSA125.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (CID 166626111) is 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The InChIKey is KBPBNZRHOWWRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-4-29-22-13-23(32-26(31-22)30-19-8-5-16(14-27)6-9-19)35-25-21(33-2)12-18-11-17(15-28)7-10-20(18)24(25)34-3/h5-13H,4H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile has a molecular weight of 466.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-cyanoanilino)-6-(ethylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 166626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).