2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid

C15H21N5O4 — CID 82018750

IUPAC2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCN(c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O)C1CCCCC1
InChIInChI=1S/C15H21N5O4/c1-18(9-6-4-3-5-7-9)14-16-12-11(20(14)8-10(21)22)13(23)17-15(24)19(12)2/h9H,3-8H2,1-2H3,(H,21,22)(H,17,23,24)
InChIKeyFLSBTMDZBMTWHA-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.28
Rot. Bonds4

About 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid

2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid (PubChem CID 82018750) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid
PubChem CID82018750
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCN(c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O)C1CCCCC1
InChIInChI=1S/C15H21N5O4/c1-18(9-6-4-3-5-7-9)14-16-12-11(20(14)8-10(21)22)13(23)17-15(24)19(12)2/h9H,3-8H2,1-2H3,(H,21,22)(H,17,23,24)
InChIKeyFLSBTMDZBMTWHA-UHFFFAOYSA-N
XLogP0.28
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 131665677
N-cyclohexyl-2-[8-(cyclohexylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 657449
2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
CID 25283433
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995

Frequently Asked Questions

What is the IUPAC name of 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid?
The IUPAC name of 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid (CID 82018750) is 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid is CN(c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid?
The InChIKey is FLSBTMDZBMTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-18(9-6-4-3-5-7-9)14-16-12-11(20(14)8-10(21)22)13(23)17-15(24)19(12)2/h9H,3-8H2,1-2H3,(H,21,22)(H,17,23,24).
What are the key properties of 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid?
2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid is sourced from PubChem (CID 82018750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).