3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea

C21H30N4O2S — CID 1453278

About 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea

3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea (PubChem CID 1453278) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea
• PubChem CID: 1453278
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea
• SMILES: Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H30N4O2S/c1-13-14(2)28-20-18(13)19(26)23-17(24-20)12-25(16-10-6-7-11-16)21(27)22-15-8-4-3-5-9-15/h15-16H,3-12H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: FEBDZBPQEBMHNO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?

The IUPAC name of 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea (CID 1453278) is 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea.

What is the SMILES notation for 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?

The canonical SMILES for 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea is Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCC3)[nH]c(=O)c2c1C.

What is the InChIKey of 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?

The InChIKey is FEBDZBPQEBMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-13-14(2)28-20-18(13)19(26)23-17(24-20)12-25(16-10-6-7-11-16)21(27)22-15-8-4-3-5-9-15/h15-16H,3-12H2,1-2H3,(H,22,27)(H,23,24,26).

What are the key properties of 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?

3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea has a molecular weight of 402.56 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 1453278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).