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

C24H17N5O3 — CID 44814440

IUPAC6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCOc1cc2cc(C#N)ccc2c(OC)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H17N5O3/c1-30-20-12-17-11-16(14-26)5-8-19(17)22(31-2)23(20)32-21-9-10-27-24(29-21)28-18-6-3-15(13-25)4-7-18/h3-12H,1-2H3,(H,27,28,29)
InChIKeyVPXOUDRQCFHRIS-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.93
Rot. Bonds6

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

6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (PubChem CID 44814440) has the molecular formula C24H17N5O3 and a molecular weight of 423.43 g/mol. Its IUPAC name is 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
PubChem CID44814440
Molecular FormulaC24H17N5O3
Molecular Weight423.43 g/mol
Exact Mass423.13
IUPAC Name6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCOc1cc2cc(C#N)ccc2c(OC)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H17N5O3/c1-30-20-12-17-11-16(14-26)5-8-19(17)22(31-2)23(20)32-21-9-10-27-24(29-21)28-18-6-3-15(13-25)4-7-18/h3-12H,1-2H3,(H,27,28,29)
InChIKeyVPXOUDRQCFHRIS-UHFFFAOYSA-N
XLogP4.93
TPSA113.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (CID 44814440) is 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is COc1cc2cc(C#N)ccc2c(OC)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The InChIKey is VPXOUDRQCFHRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3/c1-30-20-12-17-11-16(14-26)5-8-19(17)22(31-2)23(20)32-21-9-10-27-24(29-21)28-18-6-3-15(13-25)4-7-18/h3-12H,1-2H3,(H,27,28,29).
What are the key properties of 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile has a molecular weight of 423.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 44814440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).