5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine

C11H12BrN5 — CID 103517973

IUPAC5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine
SMILESCc1nccc(CNc2c(N)cncc2Br)n1
InChIInChI=1S/C11H12BrN5/c1-7-15-3-2-8(17-7)4-16-11-9(12)5-14-6-10(11)13/h2-3,5-6H,4,13H2,1H3,(H,14,16)
InChIKeyOZPRTSPIVRHPJN-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.14
Rot. Bonds3

About 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine

5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine (PubChem CID 103517973) has the molecular formula C11H12BrN5 and a molecular weight of 294.16 g/mol. Its IUPAC name is 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine
PubChem CID103517973
Molecular FormulaC11H12BrN5
Molecular Weight294.16 g/mol
Exact Mass293.03
IUPAC Name5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine
SMILESCc1nccc(CNc2c(N)cncc2Br)n1
InChIInChI=1S/C11H12BrN5/c1-7-15-3-2-8(17-7)4-16-11-9(12)5-14-6-10(11)13/h2-3,5-6H,4,13H2,1H3,(H,14,16)
InChIKeyOZPRTSPIVRHPJN-UHFFFAOYSA-N
XLogP2.14
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-N-(1,2-oxazol-3-ylmethyl)pyridine-3,4-diamine
CID 103518351
3-methyl-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 115550367
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
6-methyl-2-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-2,3-diamine
CID 81133270
3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 62533698
2-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 116795587
4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747499
5-bromo-4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-3,4-diamine
CID 103517887
5-methyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidin-2-amine
CID 63207972
5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 80813021
5-bromo-4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyridine-3,4-diamine
CID 106369404
4-bromo-3-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 65435143

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine (CID 103517973) is 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine is Cc1nccc(CNc2c(N)cncc2Br)n1.
What is the InChIKey of 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine?
The InChIKey is OZPRTSPIVRHPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5/c1-7-15-3-2-8(17-7)4-16-11-9(12)5-14-6-10(11)13/h2-3,5-6H,4,13H2,1H3,(H,14,16).
What are the key properties of 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine?
5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine has a molecular weight of 294.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 103517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).