2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine

C13H15BrN4 — CID 116974242

IUPAC2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine
SMILESCC(CN)Nc1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C13H15BrN4/c1-9(6-15)18-13-16-7-11(8-17-13)10-2-4-12(14)5-3-10/h2-5,7-9H,6,15H2,1H3,(H,16,17,18)
InChIKeyQOABRSZZVHXESQ-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.67
Rot. Bonds4

About 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine

2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine (PubChem CID 116974242) has the molecular formula C13H15BrN4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine
PubChem CID116974242
Molecular FormulaC13H15BrN4
Molecular Weight307.20 g/mol
Exact Mass306.05
IUPAC Name2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine
SMILESCC(CN)Nc1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C13H15BrN4/c1-9(6-15)18-13-16-7-11(8-17-13)10-2-4-12(14)5-3-10/h2-5,7-9H,6,15H2,1H3,(H,16,17,18)
InChIKeyQOABRSZZVHXESQ-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine?
The IUPAC name of 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine (CID 116974242) is 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine.
What is the SMILES notation for 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine?
The canonical SMILES for 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine is CC(CN)Nc1ncc(-c2ccc(Br)cc2)cn1.
What is the InChIKey of 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine?
The InChIKey is QOABRSZZVHXESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-9(6-15)18-13-16-7-11(8-17-13)10-2-4-12(14)5-3-10/h2-5,7-9H,6,15H2,1H3,(H,16,17,18).
What are the key properties of 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine?
2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine has a molecular weight of 307.20 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(4-bromophenyl)pyrimidin-2-yl]propane-1,2-diamine is sourced from PubChem (CID 116974242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).