[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

C13H17BrN4O — CID 133499067

IUPAC[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H17BrN4O/c14-11-8-15-13(16-9-11)18-5-1-4-17(6-7-18)12(19)10-2-3-10/h8-10H,1-7H2
InChIKeyLGNLNPUTPCLATK-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.69
Rot. Bonds2

About [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 133499067) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID133499067
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H17BrN4O/c14-11-8-15-13(16-9-11)18-5-1-4-17(6-7-18)12(19)10-2-3-10/h8-10H,1-7H2
InChIKeyLGNLNPUTPCLATK-UHFFFAOYSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 60947880
[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602420
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 60948000
[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 11486272
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 103813525
piperidin-1-yl-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146162
1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
CID 97203838
cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
CID 134710071
N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 155975360
cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 60946563

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 133499067) is [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is LGNLNPUTPCLATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c14-11-8-15-13(16-9-11)18-5-1-4-17(6-7-18)12(19)10-2-3-10/h8-10H,1-7H2.
What are the key properties of [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 325.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 133499067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).