5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine

C12H21BrN4 — CID 80840430

IUPAC5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCC(CC)(CC)Nc1nc(NC)ncc1Br
InChIInChI=1S/C12H21BrN4/c1-5-12(6-2,7-3)17-10-9(13)8-15-11(14-4)16-10/h8H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyIHPWNDKALQJCHT-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.66
Rot. Bonds6

About 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80840430) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80840430
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCC(CC)(CC)Nc1nc(NC)ncc1Br
InChIInChI=1S/C12H21BrN4/c1-5-12(6-2,7-3)17-10-9(13)8-15-11(14-4)16-10/h8H,5-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyIHPWNDKALQJCHT-UHFFFAOYSA-N
XLogP3.66
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-(3-ethylpentan-3-yl)pyrimidine-2,4-diamine
CID 80841053
5-bromo-2-N-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 80770925
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 114009560
5-bromo-4-N-cycloheptyl-2-N-methylpyrimidine-2,4-diamine
CID 80771027
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-2-phenylpropan-1-ol
CID 105060887
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822
5-bromo-4-N-tert-butyl-2-N-propylpyrimidine-2,4-diamine
CID 80768856
5-bromo-2-N-methyl-4-N-[(2-methyloxolan-2-yl)methyl]pyrimidine-2,4-diamine
CID 80854676
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-2-N-methyl-4-N-(4-methylhexan-2-yl)pyrimidine-2,4-diamine
CID 80846989
5-bromo-4-N-hexan-2-yl-2-N-methylpyrimidine-2,4-diamine
CID 80822744

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 80840430) is 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine is CCC(CC)(CC)Nc1nc(NC)ncc1Br.
What is the InChIKey of 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is IHPWNDKALQJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-5-12(6-2,7-3)17-10-9(13)8-15-11(14-4)16-10/h8H,5-7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 301.23 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80840430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).