4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile

C26H19F2N3O4 — CID 156716022

IUPAC4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)c2ccccc2)[nH]c1=O
InChIInChI=1S/C26H19F2N3O4/c1-16-8-6-7-11-20(16)35-21-13-19(22(34-2)12-17(21)15-29)31-24(32)14-23(30-25(31)33)26(27,28)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,30,33)
InChIKeyLUAVDCPEEDDMNR-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.65
Rot. Bonds6

About 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile

4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716022) has the molecular formula C26H19F2N3O4 and a molecular weight of 475.45 g/mol. Its IUPAC name is 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
PubChem CID156716022
Molecular FormulaC26H19F2N3O4
Molecular Weight475.45 g/mol
Exact Mass475.13
IUPAC Name4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)c2ccccc2)[nH]c1=O
InChIInChI=1S/C26H19F2N3O4/c1-16-8-6-7-11-20(16)35-21-13-19(22(34-2)12-17(21)15-29)31-24(32)14-23(30-25(31)33)26(27,28)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,30,33)
InChIKeyLUAVDCPEEDDMNR-UHFFFAOYSA-N
XLogP4.65
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
CID 156716114
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
(+)-4-(4-Bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716021
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032
(+)-4-(2,6-Dioxo-4-(perfluoroethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716035
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)-5-(trifluoromethoxy)benzonitrile
CID 156716054
4-(4-Cyclopropyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716064

Frequently Asked Questions

What is the IUPAC name of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile (CID 156716022) is 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The InChIKey is LUAVDCPEEDDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O4/c1-16-8-6-7-11-20(16)35-21-13-19(22(34-2)12-17(21)15-29)31-24(32)14-23(30-25(31)33)26(27,28)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,30,33).
What are the key properties of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile has a molecular weight of 475.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).