5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine

C14H23BrN4 — CID 80789656

IUPAC5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(N(C)C2CCCCCC2)n1
InChIInChI=1S/C14H23BrN4/c1-3-16-14-17-10-12(15)13(18-14)19(2)11-8-6-4-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyXROBAHMPXWPUEW-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.83
Rot. Bonds4

About 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80789656) has the molecular formula C14H23BrN4 and a molecular weight of 327.27 g/mol. Its IUPAC name is 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
PubChem CID80789656
Molecular FormulaC14H23BrN4
Molecular Weight327.27 g/mol
Exact Mass326.11
IUPAC Name5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(N(C)C2CCCCCC2)n1
InChIInChI=1S/C14H23BrN4/c1-3-16-14-17-10-12(15)13(18-14)19(2)11-8-6-4-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyXROBAHMPXWPUEW-UHFFFAOYSA-N
XLogP3.83
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-cyclopropyl-2-N,4-N-diethylpyrimidine-2,4-diamine
CID 80775626
5-bromo-4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80788308
5-bromo-4-N-cyclopropyl-4-N-(cyclopropylmethyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80845128
5-bromo-4-N-butan-2-yl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80776693
2-N-ethyl-4-N,5-dimethyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80809604
2-N-ethyl-4-N,5-dimethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 80766637
2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-yl)pyrimidine-2,4-diamine
CID 80789928
5-bromo-2-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80847973
5-bromo-4-N-(cyclobutylmethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80825500
5-bromo-2-N-ethyl-4-N,4-N-bis(3-methylbutyl)pyrimidine-2,4-diamine
CID 107871827
5-bromo-2-N-ethyl-4-N-propan-2-yl-4-N-propylpyrimidine-2,4-diamine
CID 80774882
5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80809068

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine (CID 80789656) is 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine is CCNc1ncc(Br)c(N(C)C2CCCCCC2)n1.
What is the InChIKey of 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is XROBAHMPXWPUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4/c1-3-16-14-17-10-12(15)13(18-14)19(2)11-8-6-4-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 327.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).