3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide

C13H14IN5 — CID 116648348

IUPAC3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide
SMILES[H]/N=C(\N)CCN(c1ccccc1)c1ncc(I)cn1
InChIInChI=1S/C13H14IN5/c14-10-8-17-13(18-9-10)19(7-6-12(15)16)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H3,15,16)
InChIKeyIPKLJUGUNXOGLE-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.55
Rot. Bonds5

About 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide

3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide (PubChem CID 116648348) has the molecular formula C13H14IN5 and a molecular weight of 367.19 g/mol. Its IUPAC name is 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide.

Molecular Properties

Compound Name3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide
PubChem CID116648348
Molecular FormulaC13H14IN5
Molecular Weight367.19 g/mol
Exact Mass367.03
IUPAC Name3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide
SMILES[H]/N=C(\N)CCN(c1ccccc1)c1ncc(I)cn1
InChIInChI=1S/C13H14IN5/c14-10-8-17-13(18-9-10)19(7-6-12(15)16)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H3,15,16)
InChIKeyIPKLJUGUNXOGLE-UHFFFAOYSA-N
XLogP2.55
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
The IUPAC name of 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide (CID 116648348) is 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide.
What is the SMILES notation for 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
The canonical SMILES for 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide is [H]/N=C(\N)CCN(c1ccccc1)c1ncc(I)cn1.
What is the InChIKey of 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
The InChIKey is IPKLJUGUNXOGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN5/c14-10-8-17-13(18-9-10)19(7-6-12(15)16)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H3,15,16).
What are the key properties of 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide?
3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide has a molecular weight of 367.19 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-iodopyrimidin-2-yl)anilino)propanimidamide is sourced from PubChem (CID 116648348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).