4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

C14H21BrN4O — CID 102891514

IUPAC4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(Br)nc(C(C)(C)C)n2)CC1=O
InChIInChI=1S/C14H21BrN4O/c1-14(2,3)13-16-10(15)8-11(17-13)19-7-5-6-18(4)12(20)9-19/h8H,5-7,9H2,1-4H3
InChIKeyHBOJCNCFDQDIFU-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.21
Rot. Bonds1

About 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102891514) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102891514
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(Br)nc(C(C)(C)C)n2)CC1=O
InChIInChI=1S/C14H21BrN4O/c1-14(2,3)13-16-10(15)8-11(17-13)19-7-5-6-18(4)12(20)9-19/h8H,5-7,9H2,1-4H3
InChIKeyHBOJCNCFDQDIFU-UHFFFAOYSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 106773361
4-[2-tert-butyl-6-(ethylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80959189
4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887852
4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891488
2-methyl-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carbonitrile
CID 102889041
4-(6-bromo-2-tert-butylpyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
CID 102745055
1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887824
1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
CID 136865956
4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887789
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
4-[2-ethyl-6-(propylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887866
1-(6-bromo-2-tert-butylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 114082384

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (CID 102891514) is 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2cc(Br)nc(C(C)(C)C)n2)CC1=O.
What is the InChIKey of 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is HBOJCNCFDQDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-14(2,3)13-16-10(15)8-11(17-13)19-7-5-6-18(4)12(20)9-19/h8H,5-7,9H2,1-4H3.
What are the key properties of 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 341.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).