1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine

C9H13IN4 — CID 116648669

IUPAC1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine
SMILESNC(CNc1ncc(I)cn1)C1CC1
InChIInChI=1S/C9H13IN4/c10-7-3-12-9(13-4-7)14-5-8(11)6-1-2-6/h3-4,6,8H,1-2,5,11H2,(H,12,13,14)
InChIKeyXCYCETRHVNXIFS-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.23
Rot. Bonds4

About 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine

1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine (PubChem CID 116648669) has the molecular formula C9H13IN4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine
PubChem CID116648669
Molecular FormulaC9H13IN4
Molecular Weight304.14 g/mol
Exact Mass304.02
IUPAC Name1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine
SMILESNC(CNc1ncc(I)cn1)C1CC1
InChIInChI=1S/C9H13IN4/c10-7-3-12-9(13-4-7)14-5-8(11)6-1-2-6/h3-4,6,8H,1-2,5,11H2,(H,12,13,14)
InChIKeyXCYCETRHVNXIFS-UHFFFAOYSA-N
XLogP1.23
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine (CID 116648669) is 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine is NC(CNc1ncc(I)cn1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine?
The InChIKey is XCYCETRHVNXIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4/c10-7-3-12-9(13-4-7)14-5-8(11)6-1-2-6/h3-4,6,8H,1-2,5,11H2,(H,12,13,14).
What are the key properties of 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine?
1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine has a molecular weight of 304.14 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N'-(5-iodopyrimidin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 116648669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).