N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide

C20H22N6O4 — CID 41388019

IUPACN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1CC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H22N6O4/c1-2-24-12-21-17-16(24)19(29)26(11-15(27)22-23-18(28)14-8-9-14)20(30)25(17)10-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,27)(H,23,28)
InChIKeySMUKWDPOSDYANS-UHFFFAOYSA-N
MW410.43 g/mol
LogP-0.01
Rot. Bonds6

About N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide (PubChem CID 41388019) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
PubChem CID41388019
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1CC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H22N6O4/c1-2-24-12-21-17-16(24)19(29)26(11-15(27)22-23-18(28)14-8-9-14)20(30)25(17)10-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,27)(H,23,28)
InChIKeySMUKWDPOSDYANS-UHFFFAOYSA-N
XLogP-0.01
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
CID 41388020
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
CID 41388014
1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
CID 25478228
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41013547
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 17394281
3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 41037751

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide?
The IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide (CID 41388019) is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide.
What is the SMILES notation for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide?
The canonical SMILES for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide is CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1CC1)c(=O)n2Cc1ccccc1.
What is the InChIKey of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide?
The InChIKey is SMUKWDPOSDYANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-2-24-12-21-17-16(24)19(29)26(11-15(27)22-23-18(28)14-8-9-14)20(30)25(17)10-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide?
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide has a molecular weight of 410.43 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide is sourced from PubChem (CID 41388019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).