6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C18H20ClN7O3S — CID 2610204

About 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 2610204) has the molecular formula C18H20ClN7O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 2610204
• Molecular Formula: C18H20ClN7O3S
• Molecular Weight: 449.92 g/mol
• Exact Mass: 449.10
• IUPAC Name: 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(N)c(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(=O)n(C)c1=O
• InChI: InChI=1S/C18H20ClN7O3S/c1-10(2)8-25-15(20)14(16(28)24(3)18(25)29)13(27)9-30-17-21-22-23-26(17)12-6-4-11(19)5-7-12/h4-7,10H,8-9,20H2,1-3H3
• InChIKey: WJJVZMOZSANMAA-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 130.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.92
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 2610204) is 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The InChIKey is WJJVZMOZSANMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3S/c1-10(2)8-25-15(20)14(16(28)24(3)18(25)29)13(27)9-30-17-21-22-23-26(17)12-6-4-11(19)5-7-12/h4-7,10H,8-9,20H2,1-3H3.

What are the key properties of 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 449.92 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 2610204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).