4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile

C19H14BrN3O4 — CID 156716021

IUPAC4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(Br)[nH]c1=O
InChIInChI=1S/C19H14BrN3O4/c1-11-5-3-4-6-14(11)27-15-8-13(16(26-2)7-12(15)10-21)23-18(24)9-17(20)22-19(23)25/h3-9H,1-2H3,(H,22,25)
InChIKeyANGPOJJDTUIZLT-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.27
Rot. Bonds4

About 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile

4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716021) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
PubChem CID156716021
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(Br)[nH]c1=O
InChIInChI=1S/C19H14BrN3O4/c1-11-5-3-4-6-14(11)27-15-8-13(16(26-2)7-12(15)10-21)23-18(24)9-17(20)22-19(23)25/h3-9H,1-2H3,(H,22,25)
InChIKeyANGPOJJDTUIZLT-UHFFFAOYSA-N
XLogP3.27
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.27
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-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
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-(Difluoro(phenyl)methyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716022
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
3-[4-cyano-2-methoxy-5-(2-methylphenoxy)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 156716065
5-Methoxy-4-(4-(methylsulfonyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716069

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile (CID 156716021) is 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(Br)[nH]c1=O.
What is the InChIKey of 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The InChIKey is ANGPOJJDTUIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-11-5-3-4-6-14(11)27-15-8-13(16(26-2)7-12(15)10-21)23-18(24)9-17(20)22-19(23)25/h3-9H,1-2H3,(H,22,25).
What are the key properties of 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile has a molecular weight of 428.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).