2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C18H11Br2N7O3 — CID 166132202

IUPAC2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCn1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21
InChIInChI=1S/C18H11Br2N7O3/c1-2-26-4-3-10-15(26)22-8-23-17(10)30-14-11(19)5-9(6-12(14)20)27-18(29)24-16(28)13(7-21)25-27/h3-6,8H,2H2,1H3,(H,24,28,29)
InChIKeyUVOSNZZVDCATMU-UHFFFAOYSA-N
MW533.14 g/mol
LogP2.87
Rot. Bonds4

About 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166132202) has the molecular formula C18H11Br2N7O3 and a molecular weight of 533.14 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID166132202
Molecular FormulaC18H11Br2N7O3
Molecular Weight533.14 g/mol
Exact Mass530.93
IUPAC Name2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCn1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21
InChIInChI=1S/C18H11Br2N7O3/c1-2-26-4-3-10-15(26)22-8-23-17(10)30-14-11(19)5-9(6-12(14)20)27-18(29)24-16(28)13(7-21)25-27/h3-6,8H,2H2,1H3,(H,24,28,29)
InChIKeyUVOSNZZVDCATMU-UHFFFAOYSA-N
XLogP2.87
TPSA131.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166132202) is 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CCn1ccc2c(Oc3c(Br)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Br)ncnc21.
What is the InChIKey of 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is UVOSNZZVDCATMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2N7O3/c1-2-26-4-3-10-15(26)22-8-23-17(10)30-14-11(19)5-9(6-12(14)20)27-18(29)24-16(28)13(7-21)25-27/h3-6,8H,2H2,1H3,(H,24,28,29).
What are the key properties of 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 533.14 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166132202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).