5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one

C11H17BrN4O — CID 136726419

IUPAC5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyCUVAUNRASKFASJ-UHFFFAOYSA-N
MW301.19 g/mol
LogP1.06
Rot. Bonds1

About 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136726419) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136726419
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyCUVAUNRASKFASJ-UHFFFAOYSA-N
XLogP1.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726418
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726420
4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726423
5-bromo-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726429
5-amino-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726435
5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726436
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726437
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726440
5-bromo-4-[3-(dimethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752196
5-bromo-4-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-pyrimidin-6-one
CID 136800368
4-[3-aminopropyl(cyclobutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136827335
4-[2-aminoethyl(cyclobutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136827345

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136726419) is 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is CC1CN(C)CCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is CUVAUNRASKFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 301.19 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).