3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide

C13H15ClN6 — CID 105369067

IUPAC3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cccnc1)c1ncncc1Cl
InChIInChI=1S/C13H15ClN6/c14-11-7-18-9-19-13(11)20(5-3-12(15)16)8-10-2-1-4-17-6-10/h1-2,4,6-7,9H,3,5,8H2,(H3,15,16)
InChIKeyRQBFQNRQPJTQRR-UHFFFAOYSA-N
MW290.76 g/mol
LogP1.86
Rot. Bonds6

About 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide

3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide (PubChem CID 105369067) has the molecular formula C13H15ClN6 and a molecular weight of 290.76 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide
PubChem CID105369067
Molecular FormulaC13H15ClN6
Molecular Weight290.76 g/mol
Exact Mass290.10
IUPAC Name3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cccnc1)c1ncncc1Cl
InChIInChI=1S/C13H15ClN6/c14-11-7-18-9-19-13(11)20(5-3-12(15)16)8-10-2-1-4-17-6-10/h1-2,4,6-7,9H,3,5,8H2,(H3,15,16)
InChIKeyRQBFQNRQPJTQRR-UHFFFAOYSA-N
XLogP1.86
TPSA91.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.76
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide?
The IUPAC name of 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide (CID 105369067) is 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide.
What is the SMILES notation for 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide?
The canonical SMILES for 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide is [H]/N=C(\N)CCN(Cc1cccnc1)c1ncncc1Cl.
What is the InChIKey of 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide?
The InChIKey is RQBFQNRQPJTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6/c14-11-7-18-9-19-13(11)20(5-3-12(15)16)8-10-2-1-4-17-6-10/h1-2,4,6-7,9H,3,5,8H2,(H3,15,16).
What are the key properties of 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide?
3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide has a molecular weight of 290.76 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide is sourced from PubChem (CID 105369067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).