5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine

C12H20BrN5 — CID 80789358

IUPAC5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2nc(NC)ncc2Br)C1
InChIInChI=1S/C12H20BrN5/c1-3-18-5-4-9(8-18)6-15-11-10(13)7-16-12(14-2)17-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyRLJLYANEYMRVEN-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.03
Rot. Bonds5

About 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80789358) has the molecular formula C12H20BrN5 and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID80789358
Molecular FormulaC12H20BrN5
Molecular Weight314.23 g/mol
Exact Mass313.09
IUPAC Name5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2nc(NC)ncc2Br)C1
InChIInChI=1S/C12H20BrN5/c1-3-18-5-4-9(8-18)6-15-11-10(13)7-16-12(14-2)17-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyRLJLYANEYMRVEN-UHFFFAOYSA-N
XLogP2.03
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80789803
5-bromo-2-N-methyl-4-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80812505
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80775529
2-N,5-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80790393
3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine
CID 113420407
5-bromo-N-[(1-ethylpiperidin-4-yl)methyl]pyrimidin-4-amine
CID 66340780
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methoxypyrimidin-2-amine
CID 114600387
2-N,5-dimethyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80816729
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-hydrazinyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 103332422
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methylamino]pyrazin-2-one
CID 62938803
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 131929255
5-bromo-4-N-[(4-methylcyclohexyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80828904

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine (CID 80789358) is 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine is CCN1CCC(CNc2nc(NC)ncc2Br)C1.
What is the InChIKey of 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is RLJLYANEYMRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5/c1-3-18-5-4-9(8-18)6-15-11-10(13)7-16-12(14-2)17-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 314.23 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).