N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C17H19N3O5 — CID 99930693

IUPACN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCc1cn(CC(=O)NCC[C@H]2COc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O5/c1-11-8-20(17(23)19-16(11)22)9-15(21)18-7-6-12-10-24-13-4-2-3-5-14(13)25-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)(H,19,22,23)/t12-/m0/s1
InChIKeyQRMCVUUYEPEPBG-LBPRGKRZSA-N
MW345.36 g/mol
LogP0.19
Rot. Bonds5

About N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 99930693) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID99930693
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCc1cn(CC(=O)NCC[C@H]2COc3ccccc3O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O5/c1-11-8-20(17(23)19-16(11)22)9-15(21)18-7-6-12-10-24-13-4-2-3-5-14(13)25-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)(H,19,22,23)/t12-/m0/s1
InChIKeyQRMCVUUYEPEPBG-LBPRGKRZSA-N
XLogP0.19
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 99945179
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 45280797
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 97194893
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 7023936
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 126443498
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 90652303
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 95142240
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 99937966

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 99930693) is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is Cc1cn(CC(=O)NCC[C@H]2COc3ccccc3O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is QRMCVUUYEPEPBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11-8-20(17(23)19-16(11)22)9-15(21)18-7-6-12-10-24-13-4-2-3-5-14(13)25-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,21)(H,19,22,23)/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 345.36 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 99930693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).