azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone

C17H19BrN4O — CID 109355664

IUPACazepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(Nc2ccccc2Br)ncn1)N1CCCCCC1
InChIInChI=1S/C17H19BrN4O/c18-13-7-3-4-8-14(13)21-16-11-15(19-12-20-16)17(23)22-9-5-1-2-6-10-22/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,20,21)
InChIKeyZONBVTDOYRTLQC-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.00
Rot. Bonds3

About azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone

azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone (PubChem CID 109355664) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
PubChem CID109355664
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Nameazepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(Nc2ccccc2Br)ncn1)N1CCCCCC1
InChIInChI=1S/C17H19BrN4O/c18-13-7-3-4-8-14(13)21-16-11-15(19-12-20-16)17(23)22-9-5-1-2-6-10-22/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,20,21)
InChIKeyZONBVTDOYRTLQC-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

[6-(2-morpholin-4-ylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341768
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
[6-(2,4-dimethylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341708
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
[6-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341792
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
N-(2-bromophenyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081328
azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
CID 109355695
2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109346116
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
[6-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341722

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone (CID 109355664) is azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone is O=C(c1cc(Nc2ccccc2Br)ncn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone?
The InChIKey is ZONBVTDOYRTLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c18-13-7-3-4-8-14(13)21-16-11-15(19-12-20-16)17(23)22-9-5-1-2-6-10-22/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,20,21).
What are the key properties of azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone?
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-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-[6-(2-bromoanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109355664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).