3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C16H14BrN5O2S — CID 170772982

IUPAC3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCN(C)c1cncc(-n2c(=O)c3sc(Br)cc3n(CCC#N)c2=O)c1
InChIInChI=1S/C16H14BrN5O2S/c1-20(2)10-6-11(9-19-8-10)22-15(23)14-12(7-13(17)25-14)21(16(22)24)5-3-4-18/h6-9H,3,5H2,1-2H3
InChIKeyQLDBLDJYVBSYTB-UHFFFAOYSA-N
MW420.29 g/mol
LogP2.35
Rot. Bonds4

About 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772982) has the molecular formula C16H14BrN5O2S and a molecular weight of 420.29 g/mol. Its IUPAC name is 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772982
Molecular FormulaC16H14BrN5O2S
Molecular Weight420.29 g/mol
Exact Mass419.01
IUPAC Name3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCN(C)c1cncc(-n2c(=O)c3sc(Br)cc3n(CCC#N)c2=O)c1
InChIInChI=1S/C16H14BrN5O2S/c1-20(2)10-6-11(9-19-8-10)22-15(23)14-12(7-13(17)25-14)21(16(22)24)5-3-4-18/h6-9H,3,5H2,1-2H3
InChIKeyQLDBLDJYVBSYTB-UHFFFAOYSA-N
XLogP2.35
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772982) is 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is CN(C)c1cncc(-n2c(=O)c3sc(Br)cc3n(CCC#N)c2=O)c1.
What is the InChIKey of 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is QLDBLDJYVBSYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2S/c1-20(2)10-6-11(9-19-8-10)22-15(23)14-12(7-13(17)25-14)21(16(22)24)5-3-4-18/h6-9H,3,5H2,1-2H3.
What are the key properties of 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 420.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).