3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride

C19H19Cl2N5O2 — CID 135186063

IUPAC3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)NCc3ccnc(Cl)c3)c2)ncn1
InChIInChI=1S/C19H18ClN5O2.ClH/c20-17-7-13(4-5-22-17)10-23-19(26)15-3-1-2-14(6-15)11-27-18-8-16(9-21)24-12-25-18;/h1-8,12H,9-11,21H2,(H,23,26);1H
InChIKeyLWWSZONBOGHURZ-UHFFFAOYSA-N
MW420.30 g/mol
LogP2.91
Rot. Bonds7

About 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride

3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride (PubChem CID 135186063) has the molecular formula C19H19Cl2N5O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride
PubChem CID135186063
Molecular FormulaC19H19Cl2N5O2
Molecular Weight420.30 g/mol
Exact Mass419.09
IUPAC Name3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)NCc3ccnc(Cl)c3)c2)ncn1
InChIInChI=1S/C19H18ClN5O2.ClH/c20-17-7-13(4-5-22-17)10-23-19(26)15-3-1-2-14(6-15)11-27-18-8-16(9-21)24-12-25-18;/h1-8,12H,9-11,21H2,(H,23,26);1H
InChIKeyLWWSZONBOGHURZ-UHFFFAOYSA-N
XLogP2.91
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride?
The IUPAC name of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride (CID 135186063) is 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride?
The canonical SMILES for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride is Cl.NCc1cc(OCc2cccc(C(=O)NCc3ccnc(Cl)c3)c2)ncn1.
What is the InChIKey of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride?
The InChIKey is LWWSZONBOGHURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2.ClH/c20-17-7-13(4-5-22-17)10-23-19(26)15-3-1-2-14(6-15)11-27-18-8-16(9-21)24-12-25-18;/h1-8,12H,9-11,21H2,(H,23,26);1H.
What are the key properties of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride?
3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride has a molecular weight of 420.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-[(2-chloro-4-pyridinyl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 135186063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).