5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine

C12H19BrN4O — CID 114121042

IUPAC5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CC(OC)C2(C)C)c1Br
InChIInChI=1S/C12H19BrN4O/c1-12(2)7(5-8(12)18-4)17-11-9(13)10(14-3)15-6-16-11/h6-8H,5H2,1-4H3,(H2,14,15,16,17)
InChIKeyRTTVVMSAPQCLAN-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.51
Rot. Bonds4

About 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine

5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 114121042) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID114121042
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CC(OC)C2(C)C)c1Br
InChIInChI=1S/C12H19BrN4O/c1-12(2)7(5-8(12)18-4)17-11-9(13)10(14-3)15-6-16-11/h6-8H,5H2,1-4H3,(H2,14,15,16,17)
InChIKeyRTTVVMSAPQCLAN-UHFFFAOYSA-N
XLogP2.51
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine (CID 114121042) is 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine is CNc1ncnc(NC2CC(OC)C2(C)C)c1Br.
What is the InChIKey of 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is RTTVVMSAPQCLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-12(2)7(5-8(12)18-4)17-11-9(13)10(14-3)15-6-16-11/h6-8H,5H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine?
5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 315.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 114121042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).