4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C14H12BrN3O3 — CID 24605051

IUPAC4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c(Br)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-4-5-11(10(15)6-8)21-13-9(7-16)12(19)17(2)14(20)18(13)3/h4-6H,1-3H3
InChIKeyMJAVJEOIEKXDHZ-UHFFFAOYSA-N
MW350.17 g/mol
LogP1.82
Rot. Bonds2

About 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24605051) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24605051
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c(Br)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-4-5-11(10(15)6-8)21-13-9(7-16)12(19)17(2)14(20)18(13)3/h4-6H,1-3H3
InChIKeyMJAVJEOIEKXDHZ-UHFFFAOYSA-N
XLogP1.82
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 24605051) is 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is MJAVJEOIEKXDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-4-5-11(10(15)6-8)21-13-9(7-16)12(19)17(2)14(20)18(13)3/h4-6H,1-3H3.
What are the key properties of 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 350.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24605051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).