5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine

C13H15BrN4 — CID 80844137

IUPAC5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCc1ccccc1CNc1nc(N)ncc1Br
InChIInChI=1S/C13H15BrN4/c1-2-9-5-3-4-6-10(9)7-16-12-11(14)8-17-13(15)18-12/h3-6,8H,2,7H2,1H3,(H3,15,16,17,18)
InChIKeyYPHISWATOGYLHK-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.00
Rot. Bonds4

About 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine

5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80844137) has the molecular formula C13H15BrN4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80844137
Molecular FormulaC13H15BrN4
Molecular Weight307.20 g/mol
Exact Mass306.05
IUPAC Name5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCc1ccccc1CNc1nc(N)ncc1Br
InChIInChI=1S/C13H15BrN4/c1-2-9-5-3-4-6-10(9)7-16-12-11(14)8-17-13(15)18-12/h3-6,8H,2,7H2,1H3,(H3,15,16,17,18)
InChIKeyYPHISWATOGYLHK-UHFFFAOYSA-N
XLogP3.00
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine (CID 80844137) is 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine is CCc1ccccc1CNc1nc(N)ncc1Br.
What is the InChIKey of 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is YPHISWATOGYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-2-9-5-3-4-6-10(9)7-16-12-11(14)8-17-13(15)18-12/h3-6,8H,2,7H2,1H3,(H3,15,16,17,18).
What are the key properties of 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 307.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80844137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).