methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate

C22H30N4O7 — CID 55874466

IUPACmethyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate
SMILESCOCCCN(C(=O)c1cccc(OCC(=O)OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O7/c1-14(2)12-26-19(23)18(20(28)24-22(26)30)25(9-6-10-31-3)21(29)15-7-5-8-16(11-15)33-13-17(27)32-4/h5,7-8,11,14H,6,9-10,12-13,23H2,1-4H3,(H,24,28,30)
InChIKeyIJODYWJNTGSWFA-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.01
Rot. Bonds11

About methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate

methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate (PubChem CID 55874466) has the molecular formula C22H30N4O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate
PubChem CID55874466
Molecular FormulaC22H30N4O7
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Namemethyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate
SMILESCOCCCN(C(=O)c1cccc(OCC(=O)OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O7/c1-14(2)12-26-19(23)18(20(28)24-22(26)30)25(9-6-10-31-3)21(29)15-7-5-8-16(11-15)33-13-17(27)32-4/h5,7-8,11,14H,6,9-10,12-13,23H2,1-4H3,(H,24,28,30)
InChIKeyIJODYWJNTGSWFA-UHFFFAOYSA-N
XLogP1.01
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate with MolForge

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-tert-butylphenoxy)-N-(3-methoxypropyl)acetamide
CID 26183852
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 8840048
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 43037608
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 16549931
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(cyclopropylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55360059
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 31524199
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methylpropyl)benzamide
CID 29242286
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42974573
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55770493
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate (CID 55874466) is methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate is COCCCN(C(=O)c1cccc(OCC(=O)OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate?
The InChIKey is IJODYWJNTGSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O7/c1-14(2)12-26-19(23)18(20(28)24-22(26)30)25(9-6-10-31-3)21(29)15-7-5-8-16(11-15)33-13-17(27)32-4/h5,7-8,11,14H,6,9-10,12-13,23H2,1-4H3,(H,24,28,30).
What are the key properties of methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate?
methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate has a molecular weight of 462.50 g/mol, XLogP of 1.01, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate is sourced from PubChem (CID 55874466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).