methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H25N3O4S — CID 42839950

About methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839950) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 42839950
• Molecular Formula: C19H25N3O4S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.16
• IUPAC Name: methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCCC(O)CN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C1CC1
• InChI: InChI=1S/C19H25N3O4S/c1-4-5-6-13(23)9-22(12-7-8-12)10-14-20-17(24)15-11(2)16(19(25)26-3)27-18(15)21-14/h4,12-13,23H,1,5-10H2,2-3H3,(H,20,21,24)
• InChIKey: PWZRZNNUWUZQOT-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839950) is methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is C=CCCC(O)CN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C1CC1.

What is the InChIKey of methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is PWZRZNNUWUZQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-5-6-13(23)9-22(12-7-8-12)10-14-20-17(24)15-11(2)16(19(25)26-3)27-18(15)21-14/h4,12-13,23H,1,5-10H2,2-3H3,(H,20,21,24).

What are the key properties of methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).