2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C14H18BrN5O — CID 133312913

IUPAC2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H18BrN5O/c1-2-4-16-13(21)11-19-5-3-6-20(8-7-19)14-17-9-12(15)10-18-14/h1,9-10H,3-8,11H2,(H,16,21)
InChIKeyZACOSJBUNVWBPB-UHFFFAOYSA-N
MW352.24 g/mol
LogP0.50
Rot. Bonds4

About 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 133312913) has the molecular formula C14H18BrN5O and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID133312913
Molecular FormulaC14H18BrN5O
Molecular Weight352.24 g/mol
Exact Mass351.07
IUPAC Name2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H18BrN5O/c1-2-4-16-13(21)11-19-5-3-6-20(8-7-19)14-17-9-12(15)10-18-14/h1,9-10H,3-8,11H2,(H,16,21)
InChIKeyZACOSJBUNVWBPB-UHFFFAOYSA-N
XLogP0.50
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312887
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312866
N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
CID 133312891
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312876
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 27104437
1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane
CID 122154431
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 133312913) is 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is ZACOSJBUNVWBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O/c1-2-4-16-13(21)11-19-5-3-6-20(8-7-19)14-17-9-12(15)10-18-14/h1,9-10H,3-8,11H2,(H,16,21).
What are the key properties of 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 352.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 133312913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).