2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide

C19H21N5O4 — CID 122635820

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide
SMILESCOc1ccc([C@@H]2C[C@@H]2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H21N5O4/c1-22-17-16(18(26)23(2)19(22)27)24(10-20-17)9-15(25)21-14-8-13(14)11-4-6-12(28-3)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyQQKFKKZWHREEFF-KBPBESRZSA-N
MW383.41 g/mol
LogP0.11
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide (PubChem CID 122635820) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide
PubChem CID122635820
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide
SMILESCOc1ccc([C@@H]2C[C@@H]2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H21N5O4/c1-22-17-16(18(26)23(2)19(22)27)24(10-20-17)9-15(25)21-14-8-13(14)11-4-6-12(28-3)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyQQKFKKZWHREEFF-KBPBESRZSA-N
XLogP0.11
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120575064
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 34500300

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide (CID 122635820) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide is COc1ccc([C@@H]2C[C@@H]2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide?
The InChIKey is QQKFKKZWHREEFF-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-22-17-16(18(26)23(2)19(22)27)24(10-20-17)9-15(25)21-14-8-13(14)11-4-6-12(28-3)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide has a molecular weight of 383.41 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]acetamide is sourced from PubChem (CID 122635820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).