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

C21H25N5O3S — CID 4804920

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

6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 4804920) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
• PubChem CID: 4804920
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
• SMILES: C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc21
• InChI: InChI=1S/C21H25N5O3S/c1-5-10-25-15-9-7-6-8-14(15)23-20(25)30-12-16(27)17-18(22)26(11-13(2)3)21(29)24(4)19(17)28/h5-9,13H,1,10-12,22H2,2-4H3
• InChIKey: LVFAKTIZIIPPSW-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione (CID 4804920) is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione is C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc21.

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

The InChIKey is LVFAKTIZIIPPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-10-25-15-9-7-6-8-14(15)23-20(25)30-12-16(27)17-18(22)26(11-13(2)3)21(29)24(4)19(17)28/h5-9,13H,1,10-12,22H2,2-4H3.

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

6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 427.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4804920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).