9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C22H35N6O3+ — CID 73279154

IUPAC9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C22H35N6O3/c1-16-14-27(17-6-4-3-5-7-17)21-23-19-18(28(21)15-16)20(29)26(22(30)24(19)2)9-8-25-10-12-31-13-11-25/h16-18H,3-15H2,1-2H3/q+1
InChIKeyDRPXBTRLHVMAFK-UHFFFAOYSA-N
MW431.56 g/mol
LogP0.65
Rot. Bonds4

About 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 73279154) has the molecular formula C22H35N6O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID73279154
Molecular FormulaC22H35N6O3+
Molecular Weight431.56 g/mol
Exact Mass431.28
IUPAC Name9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C22H35N6O3/c1-16-14-27(17-6-4-3-5-7-17)21-23-19-18(28(21)15-16)20(29)26(22(30)24(19)2)9-8-25-10-12-31-13-11-25/h16-18H,3-15H2,1-2H3/q+1
InChIKeyDRPXBTRLHVMAFK-UHFFFAOYSA-N
XLogP0.65
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione with MolForge

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Related Compounds

9-Cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276748
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
9-Cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279159
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-7-(3-methylbutyl)-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443922
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472413
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74473444
7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 74474170
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74476843
7-(2-methoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74479117
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74549833

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 73279154) is 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CC1CN(C2CCCCC2)C2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2.
What is the InChIKey of 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is DRPXBTRLHVMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N6O3/c1-16-14-27(17-6-4-3-5-7-17)21-23-19-18(28(21)15-16)20(29)26(22(30)24(19)2)9-8-25-10-12-31-13-11-25/h16-18H,3-15H2,1-2H3/q+1.
What are the key properties of 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 431.56 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 73279154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).