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

C20H21ClN4O3 — CID 135186026

IUPAC3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)N[C@@H](CO)c3ccccc3)c2)ncn1
InChIInChI=1S/C20H20N4O3.ClH/c21-11-16-10-19(23-13-22-16)27-17-8-4-7-15(9-17)20(26)24-18(12-25)14-5-2-1-3-6-14;/h1-10,13,18,25H,11-12,21H2,(H,24,26);1H/t18-;/m0./s1
InChIKeyXTHDJCXWFOCOAS-FERBBOLQSA-N
MW400.87 g/mol
LogP2.61
Rot. Bonds7

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

3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride (PubChem CID 135186026) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride
PubChem CID135186026
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)N[C@@H](CO)c3ccccc3)c2)ncn1
InChIInChI=1S/C20H20N4O3.ClH/c21-11-16-10-19(23-13-22-16)27-17-8-4-7-15(9-17)20(26)24-18(12-25)14-5-2-1-3-6-14;/h1-10,13,18,25H,11-12,21H2,(H,24,26);1H/t18-;/m0./s1
InChIKeyXTHDJCXWFOCOAS-FERBBOLQSA-N
XLogP2.61
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bfh-772
CID 24756034
N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide
CID 44129660
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
1-[2-Hydroxy-1-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71728186
N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
N-(2-aminophenyl)-4-((4-(3-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570973
N-(2-aminophenyl)-4-((4-(3-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570975
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3-methoxybenzamide
CID 45485028
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225198
N-[6-(4-ethoxyanilino)pyrimidin-4-yl]benzamide
CID 145986520
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
CID 155516645

Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride?
The IUPAC name of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride (CID 135186026) is 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride?
The canonical SMILES for 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)N[C@@H](CO)c3ccccc3)c2)ncn1.
What is the InChIKey of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride?
The InChIKey is XTHDJCXWFOCOAS-FERBBOLQSA-N. The full InChI is InChI=1S/C20H20N4O3.ClH/c21-11-16-10-19(23-13-22-16)27-17-8-4-7-15(9-17)20(26)24-18(12-25)14-5-2-1-3-6-14;/h1-10,13,18,25H,11-12,21H2,(H,24,26);1H/t18-;/m0./s1.
What are the key properties of 3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride?
3-[6-(aminomethyl)pyrimidin-4-yl]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride has a molecular weight of 400.87 g/mol, XLogP of 2.61, 7 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]oxy-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide;hydrochloride is sourced from PubChem (CID 135186026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).