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

C28H26N6O3 — CID 166631134

IUPAC6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C28H26N6O3/c1-4-5-12-31-24-15-25(34-28(33-24)32-21-9-6-18(16-29)7-10-21)37-27-23(35-2)14-20-13-19(17-30)8-11-22(20)26(27)36-3/h6-11,13-15H,4-5,12H2,1-3H3,(H2,31,32,33,34)
InChIKeyGRLNFDXTPLGTNE-UHFFFAOYSA-N
MW494.56 g/mol
LogP6.14
Rot. Bonds10

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

6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (PubChem CID 166631134) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
PubChem CID166631134
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C28H26N6O3/c1-4-5-12-31-24-15-25(34-28(33-24)32-21-9-6-18(16-29)7-10-21)37-27-23(35-2)14-20-13-19(17-30)8-11-22(20)26(27)36-3/h6-11,13-15H,4-5,12H2,1-3H3,(H2,31,32,33,34)
InChIKeyGRLNFDXTPLGTNE-UHFFFAOYSA-N
XLogP6.14
TPSA125.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The IUPAC name of 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (CID 166631134) is 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The canonical SMILES for 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is CCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The InChIKey is GRLNFDXTPLGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-4-5-12-31-24-15-25(34-28(33-24)32-21-9-6-18(16-29)7-10-21)37-27-23(35-2)14-20-13-19(17-30)8-11-22(20)26(27)36-3/h6-11,13-15H,4-5,12H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile has a molecular weight of 494.56 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(butylamino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 166631134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).