1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione

C20H27N5O2 — CID 110175760

IUPAC1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
SMILESCc1ccc(CCNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H27N5O2/c1-14-5-7-16(8-6-14)9-11-21-15(2)10-12-25-13-22-18-17(25)19(26)24(4)20(27)23(18)3/h5-8,13,15,21H,9-12H2,1-4H3
InChIKeyPWENNOKCVOPGBA-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.35
Rot. Bonds7

About 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione

1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione (PubChem CID 110175760) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
PubChem CID110175760
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
SMILESCc1ccc(CCNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H27N5O2/c1-14-5-7-16(8-6-14)9-11-21-15(2)10-12-25-13-22-18-17(25)19(26)24(4)20(27)23(18)3/h5-8,13,15,21H,9-12H2,1-4H3
InChIKeyPWENNOKCVOPGBA-UHFFFAOYSA-N
XLogP1.35
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 3046580
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-[5-(4-methylphenyl)-2-oxopentyl]purine-2,6-dione;2-(4-methylphenyl)ethanamine
CID 158582742
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
CID 69404046
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione (CID 110175760) is 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione is Cc1ccc(CCNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione?
The InChIKey is PWENNOKCVOPGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14-5-7-16(8-6-14)9-11-21-15(2)10-12-25-13-22-18-17(25)19(26)24(4)20(27)23(18)3/h5-8,13,15,21H,9-12H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione?
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione has a molecular weight of 369.47 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione is sourced from PubChem (CID 110175760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).