(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate

C21H27N5O5 — CID 4881060

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Nc1ccccc1OC)n2CCC
InChIInChI=1S/C21H27N5O5/c1-4-6-12-26-18-17(19(27)24-20(26)28)25(11-5-2)16(23-18)13-31-21(29)22-14-9-7-8-10-15(14)30-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,29)(H,24,27,28)
InChIKeyNMMLGZIZWLVUMI-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.85
Rot. Bonds9

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate (PubChem CID 4881060) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
PubChem CID4881060
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Nc1ccccc1OC)n2CCC
InChIInChI=1S/C21H27N5O5/c1-4-6-12-26-18-17(19(27)24-20(26)28)25(11-5-2)16(23-18)13-31-21(29)22-14-9-7-8-10-15(14)30-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,29)(H,24,27,28)
InChIKeyNMMLGZIZWLVUMI-UHFFFAOYSA-N
XLogP2.85
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (3S)-3-phenylpent-4-enoate
CID 97098666
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55666436
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate (CID 4881060) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Nc1ccccc1OC)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate?
The InChIKey is NMMLGZIZWLVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-4-6-12-26-18-17(19(27)24-20(26)28)25(11-5-2)16(23-18)13-31-21(29)22-14-9-7-8-10-15(14)30-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,29)(H,24,27,28).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate has a molecular weight of 429.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate is sourced from PubChem (CID 4881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).