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

C12H19BrN4O — CID 136726436

IUPAC5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O/c1-3-9-7-16(2)5-4-6-17(9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyWUDUFVNKNFIVIC-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.45
Rot. Bonds2

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

5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136726436) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136726436
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O/c1-3-9-7-16(2)5-4-6-17(9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyWUDUFVNKNFIVIC-UHFFFAOYSA-N
XLogP1.45
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726419
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-chloro-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726434
5-amino-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726435
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-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781010
5-bromo-4-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-pyrimidin-6-one
CID 136800368

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136726436) is 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is CCC1CN(C)CCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is WUDUFVNKNFIVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-3-9-7-16(2)5-4-6-17(9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).