3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile

C12H8BrN3OS — CID 116902860

IUPAC3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2nccc(-c3ccc(Br)s3)n2)COC1
InChIInChI=1S/C12H8BrN3OS/c13-10-2-1-9(18-10)8-3-4-15-11(16-8)12(5-14)6-17-7-12/h1-4H,6-7H2
InChIKeyMRXRRYMPLBOOME-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.76
Rot. Bonds2

About 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile

3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile (PubChem CID 116902860) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile
PubChem CID116902860
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2nccc(-c3ccc(Br)s3)n2)COC1
InChIInChI=1S/C12H8BrN3OS/c13-10-2-1-9(18-10)8-3-4-15-11(16-8)12(5-14)6-17-7-12/h1-4H,6-7H2
InChIKeyMRXRRYMPLBOOME-UHFFFAOYSA-N
XLogP2.76
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile (CID 116902860) is 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile is N#CC1(c2nccc(-c3ccc(Br)s3)n2)COC1.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
The InChIKey is MRXRRYMPLBOOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c13-10-2-1-9(18-10)8-3-4-15-11(16-8)12(5-14)6-17-7-12/h1-4H,6-7H2.
What are the key properties of 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile has a molecular weight of 322.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116902860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).