N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C22H20N4O7 — CID 121027425

IUPACN-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H20N4O7/c1-12(27)24-14-4-6-17(31-2)16(8-14)25-20(28)15-9-23-22(30)26(21(15)29)10-13-3-5-18-19(7-13)33-11-32-18/h3-9H,10-11H2,1-2H3,(H,23,30)(H,24,27)(H,25,28)
InChIKeyXXENPAQVEHNOEI-UHFFFAOYSA-N
MW452.42 g/mol
LogP1.53
Rot. Bonds6

About N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027425) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027425
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H20N4O7/c1-12(27)24-14-4-6-17(31-2)16(8-14)25-20(28)15-9-23-22(30)26(21(15)29)10-13-3-5-18-19(7-13)33-11-32-18/h3-9H,10-11H2,1-2H3,(H,23,30)(H,24,27)(H,25,28)
InChIKeyXXENPAQVEHNOEI-UHFFFAOYSA-N
XLogP1.53
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027581
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121027420
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
CID 121027635
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
CID 121027561
3-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-cyanophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027500

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027425) is N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1ccc(NC(C)=O)cc1NC(=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is XXENPAQVEHNOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-12(27)24-14-4-6-17(31-2)16(8-14)25-20(28)15-9-23-22(30)26(21(15)29)10-13-3-5-18-19(7-13)33-11-32-18/h3-9H,10-11H2,1-2H3,(H,23,30)(H,24,27)(H,25,28).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 452.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).