3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride

C20H21Cl2FN4O4 — CID 154920996

IUPAC3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride
SMILESCOc1ccc(C(=O)NCc2cc(=O)[nH]cn2)cc1Oc1ccc(CN)cc1F.Cl.Cl
InChIInChI=1S/C20H19FN4O4.2ClH/c1-28-17-5-3-13(20(27)23-10-14-8-19(26)25-11-24-14)7-18(17)29-16-4-2-12(9-22)6-15(16)21;;/h2-8,11H,9-10,22H2,1H3,(H,23,27)(H,24,25,26);2*1H
InChIKeyGUMUALRGPLDGPS-UHFFFAOYSA-N
MW471.32 g/mol
LogP2.94
Rot. Bonds7

About 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride

3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride (PubChem CID 154920996) has the molecular formula C20H21Cl2FN4O4 and a molecular weight of 471.32 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride
PubChem CID154920996
Molecular FormulaC20H21Cl2FN4O4
Molecular Weight471.32 g/mol
Exact Mass470.09
IUPAC Name3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride
SMILESCOc1ccc(C(=O)NCc2cc(=O)[nH]cn2)cc1Oc1ccc(CN)cc1F.Cl.Cl
InChIInChI=1S/C20H19FN4O4.2ClH/c1-28-17-5-3-13(20(27)23-10-14-8-19(26)25-11-24-14)7-18(17)29-16-4-2-12(9-22)6-15(16)21;;/h2-8,11H,9-10,22H2,1H3,(H,23,27)(H,24,25,26);2*1H
InChIKeyGUMUALRGPLDGPS-UHFFFAOYSA-N
XLogP2.94
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride
CID 154921098
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 154922832
N-[[4-(aminomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 62920214
4-[4-(aminomethyl)-2-fluorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 107667208
3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride
CID 154921575
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 107233727
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride?
The IUPAC name of 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride (CID 154920996) is 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride is COc1ccc(C(=O)NCc2cc(=O)[nH]cn2)cc1Oc1ccc(CN)cc1F.Cl.Cl.
What is the InChIKey of 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride?
The InChIKey is GUMUALRGPLDGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4.2ClH/c1-28-17-5-3-13(20(27)23-10-14-8-19(26)25-11-24-14)7-18(17)29-16-4-2-12(9-22)6-15(16)21;;/h2-8,11H,9-10,22H2,1H3,(H,23,27)(H,24,25,26);2*1H.
What are the key properties of 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride?
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride has a molecular weight of 471.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide;dihydrochloride is sourced from PubChem (CID 154920996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).