4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile

C23H14F3N3O3 — CID 156716114

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
InChIInChI=1S/C23H14F3N3O3/c1-13-6-2-5-9-18(13)32-19-10-17(15-8-4-3-7-14(15)16(19)12-27)29-21(30)11-20(23(24,25)26)28-22(29)31/h2-11H,1H3,(H,28,31)
InChIKeyJBKRLZPXWNTYBD-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.67
Rot. Bonds3

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile (PubChem CID 156716114) has the molecular formula C23H14F3N3O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
PubChem CID156716114
Molecular FormulaC23H14F3N3O3
Molecular Weight437.38 g/mol
Exact Mass437.10
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
InChIInChI=1S/C23H14F3N3O3/c1-13-6-2-5-9-18(13)32-19-10-17(15-8-4-3-7-14(15)16(19)12-27)29-21(30)11-20(23(24,25)26)28-22(29)31/h2-11H,1H3,(H,28,31)
InChIKeyJBKRLZPXWNTYBD-UHFFFAOYSA-N
XLogP4.67
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 155555842
CID 155555842
CID 156716012
CID 156716012
CID 156716015
CID 156716015
CID 129626289
CID 129626289
CID 129626290
CID 129626290
CID 23523819
CID 23523819
CID 156716019
CID 156716019
CID 156716022
CID 156716022
CID 156716032
CID 156716032
CID 156716119
CID 156716119
CID 166510860
CID 166510860
CID 129626291
CID 129626291

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile (CID 156716114) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile?
The InChIKey is JBKRLZPXWNTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O3/c1-13-6-2-5-9-18(13)32-19-10-17(15-8-4-3-7-14(15)16(19)12-27)29-21(30)11-20(23(24,25)26)28-22(29)31/h2-11H,1H3,(H,28,31).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile has a molecular weight of 437.38 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile is sourced from PubChem (CID 156716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).