N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide

C21H28N4O4S — CID 18473588

IUPACN-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide
SMILESCOc1ccc(Cn2c(N)c(NC(=O)C(C)C)c(=O)[nH]c2=S)cc1OC1CCCC1
InChIInChI=1S/C21H28N4O4S/c1-12(2)19(26)23-17-18(22)25(21(30)24-20(17)27)11-13-8-9-15(28-3)16(10-13)29-14-6-4-5-7-14/h8-10,12,14H,4-7,11,22H2,1-3H3,(H,23,26)(H,24,27,30)
InChIKeyUQERTISNZZKWGW-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.46
Rot. Bonds7

About N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide

N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide (PubChem CID 18473588) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide
PubChem CID18473588
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide
SMILESCOc1ccc(Cn2c(N)c(NC(=O)C(C)C)c(=O)[nH]c2=S)cc1OC1CCCC1
InChIInChI=1S/C21H28N4O4S/c1-12(2)19(26)23-17-18(22)25(21(30)24-20(17)27)11-13-8-9-15(28-3)16(10-13)29-14-6-4-5-7-14/h8-10,12,14H,4-7,11,22H2,1-3H3,(H,23,26)(H,24,27,30)
InChIKeyUQERTISNZZKWGW-UHFFFAOYSA-N
XLogP3.46
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
CID 18473505
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
CID 18473623
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
N-(5-chloro-2-hydroxyphenyl)-2-(3-cyclopentyloxy-4-methoxyphenyl)acetamide
CID 15907399
N-[3-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-methylpropanamide
CID 18623609
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
CID 18473646
2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
CID 5092280
5-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylbenzamide
CID 120630970
3-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119774714
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
CID 135523714

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide?
The IUPAC name of N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide (CID 18473588) is N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide is COc1ccc(Cn2c(N)c(NC(=O)C(C)C)c(=O)[nH]c2=S)cc1OC1CCCC1.
What is the InChIKey of N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide?
The InChIKey is UQERTISNZZKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-12(2)19(26)23-17-18(22)25(21(30)24-20(17)27)11-13-8-9-15(28-3)16(10-13)29-14-6-4-5-7-14/h8-10,12,14H,4-7,11,22H2,1-3H3,(H,23,26)(H,24,27,30).
What are the key properties of N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide?
N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 432.55 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 18473588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).