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

C19H28N5O3+ — CID 73276745

IUPAC9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC(=O)CN1C(=O)C2C(=NC3=[N+]2CC(C)CN3C2CCCCC2)N(C)C1=O
InChIInChI=1S/C19H28N5O3/c1-12-9-22(14-7-5-4-6-8-14)18-20-16-15(23(18)10-12)17(26)24(11-13(2)25)19(27)21(16)3/h12,14-15H,4-11H2,1-3H3/q+1
InChIKeyBIACUFCWXQFITE-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.90
Rot. Bonds3

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

9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 73276745) has the molecular formula C19H28N5O3+ and a molecular weight of 374.47 g/mol. Its IUPAC name is 9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID73276745
Molecular FormulaC19H28N5O3+
Molecular Weight374.47 g/mol
Exact Mass374.22
IUPAC Name9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC(=O)CN1C(=O)C2C(=NC3=[N+]2CC(C)CN3C2CCCCC2)N(C)C1=O
InChIInChI=1S/C19H28N5O3/c1-12-9-22(14-7-5-4-6-8-14)18-20-16-15(23(18)10-12)17(26)24(11-13(2)25)19(27)21(16)3/h12,14-15H,4-11H2,1-3H3/q+1
InChIKeyBIACUFCWXQFITE-UHFFFAOYSA-N
XLogP0.90
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
BL-191;PTX;Oxpentifylline
CID 71627811
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 71650871
Albert 285; HOE 285; HWA 285; Hextol; Karsivan; Propentofylline
CID 73066226
1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73096856
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
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

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-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-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 73276745) is 9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-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-oxopropyl)-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-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CC(=O)CN1C(=O)C2C(=NC3=[N+]2CC(C)CN3C2CCCCC2)N(C)C1=O.
What is the InChIKey of 9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is BIACUFCWXQFITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N5O3/c1-12-9-22(14-7-5-4-6-8-14)18-20-16-15(23(18)10-12)17(26)24(11-13(2)25)19(27)21(16)3/h12,14-15H,4-11H2,1-3H3/q+1.
What are the key properties of 9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 374.47 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 73276745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).