N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide

C22H28N6O4S — CID 55770493

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCOCCN(C(=O)c1cccc(-n2ccnc2SC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O4S/c1-14(2)13-28-18(23)17(19(29)25-21(28)31)27(10-11-32-3)20(30)15-6-5-7-16(12-15)26-9-8-24-22(26)33-4/h5-9,12,14H,10-11,13,23H2,1-4H3,(H,25,29,31)
InChIKeyPINMNRURICGTAN-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.98
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide (PubChem CID 55770493) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
PubChem CID55770493
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCOCCN(C(=O)c1cccc(-n2ccnc2SC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O4S/c1-14(2)13-28-18(23)17(19(29)25-21(28)31)27(10-11-32-3)20(30)15-6-5-7-16(12-15)26-9-8-24-22(26)33-4/h5-9,12,14H,10-11,13,23H2,1-4H3,(H,25,29,31)
InChIKeyPINMNRURICGTAN-UHFFFAOYSA-N
XLogP1.98
TPSA128.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2-methoxyethyl)-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55736016
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
CID 55666594
methyl 2-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(3-methoxypropyl)carbamoyl]phenoxy]acetate
CID 55874466
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 8840036
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(cyclopropylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55360059
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425588
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55383112
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-5-methoxy-N-(2-methoxyethyl)-4-propoxybenzamide
CID 55340851
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 86912912
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide (CID 55770493) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide is COCCN(C(=O)c1cccc(-n2ccnc2SC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The InChIKey is PINMNRURICGTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-14(2)13-28-18(23)17(19(29)25-21(28)31)27(10-11-32-3)20(30)15-6-5-7-16(12-15)26-9-8-24-22(26)33-4/h5-9,12,14H,10-11,13,23H2,1-4H3,(H,25,29,31).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide has a molecular weight of 472.57 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(2-methylsulfanylimidazol-1-yl)benzamide is sourced from PubChem (CID 55770493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).