3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride

C25H22ClFN4O2 — CID 135185973

IUPAC3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3ccc(-c4ccc(F)cc4)cc3)c2)ncn1
InChIInChI=1S/C25H21FN4O2.ClH/c26-21-10-8-19(9-11-21)18-6-4-17(5-7-18)15-28-25(31)20-2-1-3-23(12-20)32-24-13-22(14-27)29-16-30-24;/h1-13,16H,14-15,27H2,(H,28,31);1H
InChIKeyHMIHZJCIMAEHRN-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.89
Rot. Bonds7

About 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride

3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride (PubChem CID 135185973) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride
PubChem CID135185973
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3ccc(-c4ccc(F)cc4)cc3)c2)ncn1
InChIInChI=1S/C25H21FN4O2.ClH/c26-21-10-8-19(9-11-21)18-6-4-17(5-7-18)15-28-25(31)20-2-1-3-23(12-20)32-24-13-22(14-27)29-16-30-24;/h1-13,16H,14-15,27H2,(H,28,31);1H
InChIKeyHMIHZJCIMAEHRN-UHFFFAOYSA-N
XLogP4.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride?
The IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride (CID 135185973) is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride?
The canonical SMILES for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)NCc3ccc(-c4ccc(F)cc4)cc3)c2)ncn1.
What is the InChIKey of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride?
The InChIKey is HMIHZJCIMAEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2.ClH/c26-21-10-8-19(9-11-21)18-6-4-17(5-7-18)15-28-25(31)20-2-1-3-23(12-20)32-24-13-22(14-27)29-16-30-24;/h1-13,16H,14-15,27H2,(H,28,31);1H.
What are the key properties of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride?
3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride has a molecular weight of 464.93 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[[4-(4-fluorophenyl)phenyl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 135185973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).