6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione

C24H25N7O3S — CID 30120329

About 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 30120329) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
• PubChem CID: 30120329
• Molecular Formula: C24H25N7O3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
• SMILES: CCn1c(=O)c(C(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C24H25N7O3S/c1-4-29-22(33)20(21(25)30(24(29)34)13-17-8-6-5-7-9-17)19(32)14-35-23-26-27-28-31(23)18-11-15(2)10-16(3)12-18/h5-12H,4,13-14,25H2,1-3H3
• InChIKey: GHDYEKPLZFOHQK-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 130.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione (CID 30120329) is 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?

The InChIKey is GHDYEKPLZFOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-4-29-22(33)20(21(25)30(24(29)34)13-17-8-6-5-7-9-17)19(32)14-35-23-26-27-28-31(23)18-11-15(2)10-16(3)12-18/h5-12H,4,13-14,25H2,1-3H3.

What are the key properties of 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione?

6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 491.58 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 30120329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).