5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine

C12H18BrClN4O — CID 138048060

IUPAC5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine
SMILESCC1COCCN(c2nc(Cl)nc(N(C)C)c2Br)C1
InChIInChI=1S/C12H18BrClN4O/c1-8-6-18(4-5-19-7-8)11-9(13)10(17(2)3)15-12(14)16-11/h8H,4-7H2,1-3H3
InChIKeyHZDAZUDXQKTLLO-UHFFFAOYSA-N
MW349.66 g/mol
LogP2.43
Rot. Bonds2

About 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine

5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine (PubChem CID 138048060) has the molecular formula C12H18BrClN4O and a molecular weight of 349.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine
PubChem CID138048060
Molecular FormulaC12H18BrClN4O
Molecular Weight349.66 g/mol
Exact Mass348.04
IUPAC Name5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine
SMILESCC1COCCN(c2nc(Cl)nc(N(C)C)c2Br)C1
InChIInChI=1S/C12H18BrClN4O/c1-8-6-18(4-5-19-7-8)11-9(13)10(17(2)3)15-12(14)16-11/h8H,4-7H2,1-3H3
InChIKeyHZDAZUDXQKTLLO-UHFFFAOYSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 144717519
6-methyl-1,4-oxazepane-4-carbonyl chloride
CID 131001720
(3R)-4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)-3-methylmorpholine
CID 138660464
(7R)-2-chloro-5,7-dimethyl-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-one
CID 86338948
4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,4-oxazepan-6-ol
CID 70786184
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894
4-chloro-N,N-dimethyl-6-(3-morpholin-4-ylpyrrolidin-1-yl)-1,3,5-triazin-2-amine
CID 63171342
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 176951390
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
4-(5-chloro-2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)morpholine
CID 58234939
4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 176675076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine (CID 138048060) is 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine is CC1COCCN(c2nc(Cl)nc(N(C)C)c2Br)C1.
What is the InChIKey of 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine?
The InChIKey is HZDAZUDXQKTLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN4O/c1-8-6-18(4-5-19-7-8)11-9(13)10(17(2)3)15-12(14)16-11/h8H,4-7H2,1-3H3.
What are the key properties of 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine?
5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine has a molecular weight of 349.66 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N,N-dimethyl-6-(6-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 138048060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).