1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone

C16H14BrN3OS — CID 626572

IUPAC1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone
SMILESO=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20/h1-2,4-7H,3,8-10H2
InChIKeyPQUPNCWNSVVOQA-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.78
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone

1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone (PubChem CID 626572) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone
PubChem CID626572
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone
SMILESO=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20/h1-2,4-7H,3,8-10H2
InChIKeyPQUPNCWNSVVOQA-UHFFFAOYSA-N
XLogP3.78
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone (CID 626572) is 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone is O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone?
The InChIKey is PQUPNCWNSVVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20/h1-2,4-7H,3,8-10H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone?
1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone has a molecular weight of 376.28 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone is sourced from PubChem (CID 626572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).