N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C21H28N4O7 — CID 55383112

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOCCN(C(=O)c1cc(OC)c2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O7/c1-12(2)11-25-18(22)16(19(26)23-21(25)28)24(5-6-29-3)20(27)13-9-14(30-4)17-15(10-13)31-7-8-32-17/h9-10,12H,5-8,11,22H2,1-4H3,(H,23,26,28)
InChIKeyJKCGQJOPKALFTK-UHFFFAOYSA-N
MW448.48 g/mol
LogP0.85
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55383112) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55383112
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOCCN(C(=O)c1cc(OC)c2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O7/c1-12(2)11-25-18(22)16(19(26)23-21(25)28)24(5-6-29-3)20(27)13-9-14(30-4)17-15(10-13)31-7-8-32-17/h9-10,12H,5-8,11,22H2,1-4H3,(H,23,26,28)
InChIKeyJKCGQJOPKALFTK-UHFFFAOYSA-N
XLogP0.85
TPSA138.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.85
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]-3-chloro-5-methoxy-N-(2-methoxyethyl)-4-propoxybenzamide
CID 55340851
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
CID 55340674
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 29388385
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-4-(cyclopropanecarbonylamino)-N-(2-methoxyethyl)benzamide
CID 55340557
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]-2-(3,4-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 8840063
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(oxolan-2-yl)propanamide
CID 55605547
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 16556393
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(cyclopropylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55360059
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]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 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) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COCCN(C(=O)c1cc(OC)c2c(c1)OCCO2)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]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is JKCGQJOPKALFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-12(2)11-25-18(22)16(19(26)23-21(25)28)24(5-6-29-3)20(27)13-9-14(30-4)17-15(10-13)31-7-8-32-17/h9-10,12H,5-8,11,22H2,1-4H3,(H,23,26,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 0.85, 8 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]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55383112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).