2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride

C16H22ClN3O4 — CID 136591127

IUPAC2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
SMILESCOc1cc(OCCCO)ccc1Cc1c(C)nc(N)[nH]c1=O.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-10-13(15(21)19-16(17)18-10)8-11-4-5-12(9-14(11)22-2)23-7-3-6-20;/h4-5,9,20H,3,6-8H2,1-2H3,(H3,17,18,19,21);1H
InChIKeyJKSSOKONDLFEKP-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.44
Rot. Bonds7

About 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride

2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136591127) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
PubChem CID136591127
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
SMILESCOc1cc(OCCCO)ccc1Cc1c(C)nc(N)[nH]c1=O.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-10-13(15(21)19-16(17)18-10)8-11-4-5-12(9-14(11)22-2)23-7-3-6-20;/h4-5,9,20H,3,6-8H2,1-2H3,(H3,17,18,19,21);1H
InChIKeyJKSSOKONDLFEKP-UHFFFAOYSA-N
XLogP1.44
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-ethoxy-phenyl]-ethanone
CID 713816
Ammonium 5-(2,4-dimethoxybenzyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 16745849
2-Amino-5-(3-methyl-4-propoxy-benzyl)-pyrimidine-4,6-diol
CID 1901313
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-isobutoxy-phenyl]-ethanone
CID 817051
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-isopropoxy-phenyl]-ethanone
CID 713817
2-Amino-6-(ethoxymethyl)-5-[4-(propan-2-yloxy)benzyl]pyrimidin-4-ol
CID 135430012
5-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 1396855
Diethyl (3-(2-(4-((2-amino-4-hydroxy-6-methylpyrimidin-5-yl)methyl)-3-methoxyphenoxy)ethoxy)-1,1-difluoropropyl)phosphonate
CID 136332413
[3-[2-[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenoxy]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 136485239
5-[(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 137286211
2-Amino-5-(4-butoxybenzyl)-4,6-pyrimidinediol
CID 5345946
2-Amino-5-(4-ethoxybenzyl)-6-methylpyrimidin-4-ol
CID 135461301

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride (CID 136591127) is 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride is COc1cc(OCCCO)ccc1Cc1c(C)nc(N)[nH]c1=O.Cl.
What is the InChIKey of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is JKSSOKONDLFEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.ClH/c1-10-13(15(21)19-16(17)18-10)8-11-4-5-12(9-14(11)22-2)23-7-3-6-20;/h4-5,9,20H,3,6-8H2,1-2H3,(H3,17,18,19,21);1H.
What are the key properties of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride?
2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 355.82 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136591127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).