5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine

C9H8BrN3 — CID 96590663

IUPAC5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine
SMILESCc1ncc(Br)c(-c2cc[nH]c2)n1
InChIInChI=1S/C9H8BrN3/c1-6-12-5-8(10)9(13-6)7-2-3-11-4-7/h2-5,11H,1H3
InChIKeyCSSWISPGHXBQAS-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.54
Rot. Bonds1

About 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine

5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine (PubChem CID 96590663) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine
PubChem CID96590663
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine
SMILESCc1ncc(Br)c(-c2cc[nH]c2)n1
InChIInChI=1S/C9H8BrN3/c1-6-12-5-8(10)9(13-6)7-2-3-11-4-7/h2-5,11H,1H3
InChIKeyCSSWISPGHXBQAS-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
CID 82282573
5-bromo-4-(1H-pyrrol-3-yl)pyrimidine
CID 96590664
2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidin-5-amine
CID 82468666
2,4-dimethyl-6-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
CID 82285097
5-bromo-4-(4-methylphenyl)pyrimidin-2-amine
CID 134854467
5-bromo-2,4-dimethylpyrimidine;ethane
CID 155723230
5-bromo-4-(1H-pyrrol-3-yl)-1,3-thiazol-2-amine
CID 83720866
N,5-dimethyl-3-(1H-pyrrol-3-yl)-1H-pyrazol-4-amine
CID 136995812
[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-5-yl]methanamine
CID 83530552
5-phenyl-4-(1H-pyrrol-3-yl)pyrimidin-2-amine
CID 90945303
[5-methyl-4-(1H-pyrrol-3-yl)-1,3-oxazol-2-yl]methanamine
CID 82280585
4-(1H-pyrrol-3-yl)-1,3-thiazole-2,5-diamine
CID 82468326

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine?
The IUPAC name of 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine (CID 96590663) is 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine is Cc1ncc(Br)c(-c2cc[nH]c2)n1.
What is the InChIKey of 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine?
The InChIKey is CSSWISPGHXBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-6-12-5-8(10)9(13-6)7-2-3-11-4-7/h2-5,11H,1H3.
What are the key properties of 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine?
5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine has a molecular weight of 238.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(1H-pyrrol-3-yl)pyrimidine is sourced from PubChem (CID 96590663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).