1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane

C14H21BrN4 — CID 122154431

IUPAC1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane
SMILESBrc1cnc(N2CCCN(CC3CCC3)CC2)nc1
InChIInChI=1S/C14H21BrN4/c15-13-9-16-14(17-10-13)19-6-2-5-18(7-8-19)11-12-3-1-4-12/h9-10,12H,1-8,11H2
InChIKeyQZBVQYBUWJGGFA-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.55
Rot. Bonds3

About 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane

1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane (PubChem CID 122154431) has the molecular formula C14H21BrN4 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane
PubChem CID122154431
Molecular FormulaC14H21BrN4
Molecular Weight325.25 g/mol
Exact Mass324.09
IUPAC Name1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane
SMILESBrc1cnc(N2CCCN(CC3CCC3)CC2)nc1
InChIInChI=1S/C14H21BrN4/c15-13-9-16-14(17-10-13)19-6-2-5-18(7-8-19)11-12-3-1-4-12/h9-10,12H,1-8,11H2
InChIKeyQZBVQYBUWJGGFA-UHFFFAOYSA-N
XLogP2.55
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclobutylmethyl)azetidine
CID 89347168
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77087702
5-bromo-2-(4-prop-2-enylpiperazin-1-yl)pyrimidine
CID 51086700
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312913
2-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]acetamide
CID 133355987
5-bromo-3-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine
CID 104923920
5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
3-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 165432773
5-bromo-2-(4-cyclopentyloxypiperidin-1-yl)pyrimidine
CID 59525009
[4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]cyclobut-2-en-1-yl]methanol
CID 123657973
2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-5-methylpyrimidine
CID 171070178

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane (CID 122154431) is 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane is Brc1cnc(N2CCCN(CC3CCC3)CC2)nc1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane?
The InChIKey is QZBVQYBUWJGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4/c15-13-9-16-14(17-10-13)19-6-2-5-18(7-8-19)11-12-3-1-4-12/h9-10,12H,1-8,11H2.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane?
1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane has a molecular weight of 325.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane is sourced from PubChem (CID 122154431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).