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

C16H21N3O4 — CID 136591128

IUPAC2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(OCCCO)ccc1Cc1c(C)nc(N)[nH]c1=O
InChIInChI=1S/C16H21N3O4/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)
InChIKeySLEROUXUSHYMGK-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.02
Rot. Bonds7

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

2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136591128) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136591128
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(OCCCO)ccc1Cc1c(C)nc(N)[nH]c1=O
InChIInChI=1S/C16H21N3O4/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)
InChIKeySLEROUXUSHYMGK-UHFFFAOYSA-N
XLogP1.02
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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
2-[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one
CID 136231842
2-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one
CID 136244381
5-(2-Hydroxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937367
2-Amino-5-(4-isopropoxybenzyl)-4,6-pyrimidinediol
CID 824923
2-Amino-5-(4-ethoxybenzyl)pyrimidine-4,6-diol
CID 826182
5-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 1396855

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one (CID 136591128) is 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one is COc1cc(OCCCO)ccc1Cc1c(C)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SLEROUXUSHYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/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).
What are the key properties of 2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one?
2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 319.36 g/mol, XLogP of 1.02, 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 is sourced from PubChem (CID 136591128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).