tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C21H32N4O4S — CID 166985929

About tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 166985929) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 166985929
• Molecular Formula: C21H32N4O4S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.21
• IUPAC Name: tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CNC(=O)C1CCC(n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC1
• InChI: InChI=1S/C21H32N4O4S/c1-12-10-15-16(11-24(12)20(28)29-21(2,3)4)23-19(30)25(18(15)27)14-8-6-13(7-9-14)17(26)22-5/h12-14H,6-11H2,1-5H3,(H,22,26)(H,23,30)/t12-,13?,14?/m1/s1
• InChIKey: IXFGOQCAQLNGSO-IYXRBSQSSA-N
• XLogP: 3.06
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 166985929) is tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CNC(=O)C1CCC(n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC1.

What is the InChIKey of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is IXFGOQCAQLNGSO-IYXRBSQSSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-12-10-15-16(11-24(12)20(28)29-21(2,3)4)23-19(30)25(18(15)27)14-8-6-13(7-9-14)17(26)22-5/h12-14H,6-11H2,1-5H3,(H,22,26)(H,23,30)/t12-,13?,14?/m1/s1.

What are the key properties of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 166985929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).