N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C22H32N5O4+ — CID 8896893

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOCCN(C(=O)C[NH+]1CCc2ccccc2C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O4/c1-15(2)12-27-20(23)19(21(29)24-22(27)30)26(10-11-31-3)18(28)14-25-9-8-16-6-4-5-7-17(16)13-25/h4-7,15H,8-14,23H2,1-3H3,(H,24,29,30)/p+1
InChIKeyBGBWPHUMUMFJTI-UHFFFAOYSA-O
MW430.53 g/mol
LogP-0.60
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8896893) has the molecular formula C22H32N5O4+ and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8896893
Molecular FormulaC22H32N5O4+
Molecular Weight430.53 g/mol
Exact Mass430.24
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOCCN(C(=O)C[NH+]1CCc2ccccc2C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O4/c1-15(2)12-27-20(23)19(21(29)24-22(27)30)26(10-11-31-3)18(28)14-25-9-8-16-6-4-5-7-17(16)13-25/h4-7,15H,8-14,23H2,1-3H3,(H,24,29,30)/p+1
InChIKeyBGBWPHUMUMFJTI-UHFFFAOYSA-O
XLogP-0.60
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55703813
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 8840036
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-butan-2-ylphenoxy)-N-(2-methoxyethyl)acetamide
CID 55327830
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-bromophenoxy)-N-(2-methoxyethyl)acetamide
CID 26211787
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
CID 8583532
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 86912912
N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 30391240
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azepan-1-ium-1-yl)-N-(2-methylpropyl)acetamide
CID 2406568

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8896893) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COCCN(C(=O)C[NH+]1CCc2ccccc2C1)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)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is BGBWPHUMUMFJTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N5O4/c1-15(2)12-27-20(23)19(21(29)24-22(27)30)26(10-11-31-3)18(28)14-25-9-8-16-6-4-5-7-17(16)13-25/h4-7,15H,8-14,23H2,1-3H3,(H,24,29,30)/p+1.
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 430.53 g/mol, XLogP of -0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8896893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).