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

C23H28N4O2S — CID 1453281

IUPAC1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea
SMILESCc1sc2nc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H28N4O2S/c1-15-16(2)30-22-20(15)21(28)25-19(26-22)14-27(13-17-9-5-3-6-10-17)23(29)24-18-11-7-4-8-12-18/h3,5-6,9-10,18H,4,7-8,11-14H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyQIGPJCWYVWXDOY-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.65
Rot. Bonds5

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

1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea (PubChem CID 1453281) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea
PubChem CID1453281
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea
SMILESCc1sc2nc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H28N4O2S/c1-15-16(2)30-22-20(15)21(28)25-19(26-22)14-27(13-17-9-5-3-6-10-17)23(29)24-18-11-7-4-8-12-18/h3,5-6,9-10,18H,4,7-8,11-14H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyQIGPJCWYVWXDOY-UHFFFAOYSA-N
XLogP4.65
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea (CID 1453281) is 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea is Cc1sc2nc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?
The InChIKey is QIGPJCWYVWXDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15-16(2)30-22-20(15)21(28)25-19(26-22)14-27(13-17-9-5-3-6-10-17)23(29)24-18-11-7-4-8-12-18/h3,5-6,9-10,18H,4,7-8,11-14H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea?
1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea has a molecular weight of 424.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 1453281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).