6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one

C17H20N4O4S — CID 18473505

IUPAC6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(Cn2c(N)c(N=O)c(=O)[nH]c2=S)cc1OC1CCCC1
InChIInChI=1S/C17H20N4O4S/c1-24-12-7-6-10(8-13(12)25-11-4-2-3-5-11)9-21-15(18)14(20-23)16(22)19-17(21)26/h6-8,11H,2-5,9,18H2,1H3,(H,19,22,26)
InChIKeyXBVBOWTWCSOKLK-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.26
Rot. Bonds6

About 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one

6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one (PubChem CID 18473505) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
PubChem CID18473505
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(Cn2c(N)c(N=O)c(=O)[nH]c2=S)cc1OC1CCCC1
InChIInChI=1S/C17H20N4O4S/c1-24-12-7-6-10(8-13(12)25-11-4-2-3-5-11)9-21-15(18)14(20-23)16(22)19-17(21)26/h6-8,11H,2-5,9,18H2,1H3,(H,19,22,26)
InChIKeyXBVBOWTWCSOKLK-UHFFFAOYSA-N
XLogP3.26
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide
CID 18473588
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
CID 18473623
2-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]ethanethioamide
CID 58241283
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
CID 18473646
(4S)-1-[(4-aminophenyl)methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)imidazolidin-2-one
CID 54376016
8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one
CID 18432846
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 158632533
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one (CID 18473505) is 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one is COc1ccc(Cn2c(N)c(N=O)c(=O)[nH]c2=S)cc1OC1CCCC1.
What is the InChIKey of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XBVBOWTWCSOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-24-12-7-6-10(8-13(12)25-11-4-2-3-5-11)9-21-15(18)14(20-23)16(22)19-17(21)26/h6-8,11H,2-5,9,18H2,1H3,(H,19,22,26).
What are the key properties of 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one?
6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 18473505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).