azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone

C17H19BrN4O — CID 109264922

IUPACazepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(Nc2cccc(Br)c2)nc1)N1CCCCCC1
InChIInChI=1S/C17H19BrN4O/c18-14-6-5-7-15(10-14)21-17-19-11-13(12-20-17)16(23)22-8-3-1-2-4-9-22/h5-7,10-12H,1-4,8-9H2,(H,19,20,21)
InChIKeySBERJGMWIIIVCP-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.00
Rot. Bonds3

About azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone

azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone (PubChem CID 109264922) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
PubChem CID109264922
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Nameazepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(Nc2cccc(Br)c2)nc1)N1CCCCCC1
InChIInChI=1S/C17H19BrN4O/c18-14-6-5-7-15(10-14)21-17-19-11-13(12-20-17)16(23)22-8-3-1-2-4-9-22/h5-7,10-12H,1-4,8-9H2,(H,19,20,21)
InChIKeySBERJGMWIIIVCP-UHFFFAOYSA-N
XLogP4.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225656
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249324
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone (CID 109264922) is azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone is O=C(c1cnc(Nc2cccc(Br)c2)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone?
The InChIKey is SBERJGMWIIIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c18-14-6-5-7-15(10-14)21-17-19-11-13(12-20-17)16(23)22-8-3-1-2-4-9-22/h5-7,10-12H,1-4,8-9H2,(H,19,20,21).
What are the key properties of azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone?
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone has a molecular weight of 375.27 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109264922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).