2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide

C19H23N6O3+ — CID 73280970

IUPAC2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
SMILESCC1CN2C(=[N+](Cc3ccccc3)C1)N=C1C2C(=O)N(CC(N)=O)C(=O)N1C
InChIInChI=1S/C19H22N6O3/c1-12-8-23(10-13-6-4-3-5-7-13)18-21-16-15(24(18)9-12)17(27)25(11-14(20)26)19(28)22(16)2/h3-7,12,15H,8-11H2,1-2H3,(H-,20,26)/p+1
InChIKeyWJFPRYCVTXYZQD-UHFFFAOYSA-O
MW383.43 g/mol
LogP-0.33
Rot. Bonds4

About 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide

2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide (PubChem CID 73280970) has the molecular formula C19H23N6O3+ and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide.

Molecular Properties

Compound Name2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
PubChem CID73280970
Molecular FormulaC19H23N6O3+
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
SMILESCC1CN2C(=[N+](Cc3ccccc3)C1)N=C1C2C(=O)N(CC(N)=O)C(=O)N1C
InChIInChI=1S/C19H22N6O3/c1-12-8-23(10-13-6-4-3-5-7-13)18-21-16-15(24(18)9-12)17(27)25(11-14(20)26)19(28)22(16)2/h3-7,12,15H,8-11H2,1-2H3,(H-,20,26)/p+1
InChIKeyWJFPRYCVTXYZQD-UHFFFAOYSA-O
XLogP-0.33
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetamide
CID 167999303
3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 75118152
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78313595
6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74802414
3-butyl-9-(furan-2-ylmethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999638
3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999732
9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74730896
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73258583
8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276746
2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73283272

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide?
The IUPAC name of 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide (CID 73280970) is 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide.
What is the SMILES notation for 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide?
The canonical SMILES for 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide is CC1CN2C(=[N+](Cc3ccccc3)C1)N=C1C2C(=O)N(CC(N)=O)C(=O)N1C.
What is the InChIKey of 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide?
The InChIKey is WJFPRYCVTXYZQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N6O3/c1-12-8-23(10-13-6-4-3-5-7-13)18-21-16-15(24(18)9-12)17(27)25(11-14(20)26)19(28)22(16)2/h3-7,12,15H,8-11H2,1-2H3,(H-,20,26)/p+1.
What are the key properties of 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide?
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide has a molecular weight of 383.43 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide is sourced from PubChem (CID 73280970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).