5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine

C11H11BrN4 — CID 14999850

IUPAC5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(Br)c2)c(N)n1
InChIInChI=1S/C11H11BrN4/c12-9-3-1-2-7(5-9)4-8-6-15-11(14)16-10(8)13/h1-3,5-6H,4H2,(H4,13,14,15,16)
InChIKeyOXZQHMIUOCASIG-UHFFFAOYSA-N
MW279.14 g/mol
LogP1.99
Rot. Bonds2

About 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine

5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 14999850) has the molecular formula C11H11BrN4 and a molecular weight of 279.14 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID14999850
Molecular FormulaC11H11BrN4
Molecular Weight279.14 g/mol
Exact Mass278.02
IUPAC Name5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(Br)c2)c(N)n1
InChIInChI=1S/C11H11BrN4/c12-9-3-1-2-7(5-9)4-8-6-15-11(14)16-10(8)13/h1-3,5-6H,4H2,(H4,13,14,15,16)
InChIKeyOXZQHMIUOCASIG-UHFFFAOYSA-N
XLogP1.99
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine (CID 14999850) is 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2cccc(Br)c2)c(N)n1.
What is the InChIKey of 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OXZQHMIUOCASIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4/c12-9-3-1-2-7(5-9)4-8-6-15-11(14)16-10(8)13/h1-3,5-6H,4H2,(H4,13,14,15,16).
What are the key properties of 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 279.14 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 14999850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).