3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride

C21H23ClN4O3 — CID 135186075

IUPAC3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)NC(CO)c3ccccc3)c2)ncn1
InChIInChI=1S/C21H22N4O3.ClH/c22-11-18-10-20(24-14-23-18)28-13-15-5-4-8-17(9-15)21(27)25-19(12-26)16-6-2-1-3-7-16;/h1-10,14,19,26H,11-13,22H2,(H,25,27);1H
InChIKeyWEOLWEUPVSKZBF-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.40
Rot. Bonds8

About 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride

3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride (PubChem CID 135186075) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
PubChem CID135186075
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(OCc2cccc(C(=O)NC(CO)c3ccccc3)c2)ncn1
InChIInChI=1S/C21H22N4O3.ClH/c22-11-18-10-20(24-14-23-18)28-13-15-5-4-8-17(9-15)21(27)25-19(12-26)16-6-2-1-3-7-16;/h1-10,14,19,26H,11-13,22H2,(H,25,27);1H
InChIKeyWEOLWEUPVSKZBF-UHFFFAOYSA-N
XLogP2.40
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[(1R)-2-hydroxy-1-phenylethyl]pyridine-4-carboxamide
CID 104860738
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
3-(difluoromethoxy)-N-(2-hydroxy-1-phenylethyl)benzamide
CID 110931053
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
N-(2-hydroxy-1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 110001278
2-fluoro-N-(2-hydroxy-1-phenylethyl)pyridine-4-carboxamide
CID 63183562
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(trifluoromethoxy)benzamide
CID 110001668
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methylprop-2-enoxy)benzamide
CID 46984256
3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride?
The IUPAC name of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride (CID 135186075) is 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride is Cl.NCc1cc(OCc2cccc(C(=O)NC(CO)c3ccccc3)c2)ncn1.
What is the InChIKey of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride?
The InChIKey is WEOLWEUPVSKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.ClH/c22-11-18-10-20(24-14-23-18)28-13-15-5-4-8-17(9-15)21(27)25-19(12-26)16-6-2-1-3-7-16;/h1-10,14,19,26H,11-13,22H2,(H,25,27);1H.
What are the key properties of 3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride?
3-[[6-(aminomethyl)pyrimidin-4-yl]oxymethyl]-N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride has a molecular weight of 414.89 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 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-hydroxy-1-phenylethyl)benzamide;hydrochloride is sourced from PubChem (CID 135186075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).