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

C21H26N4O2S2 — CID 647794

IUPAC3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H26N4O2S2/c1-13-14(2)29-20-18(13)19(26)23-17(24-20)12-25(11-16-9-6-10-28-16)21(27)22-15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyQQPSMMIKUOFMFX-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.71
Rot. Bonds5

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

3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 647794) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID647794
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H26N4O2S2/c1-13-14(2)29-20-18(13)19(26)23-17(24-20)12-25(11-16-9-6-10-28-16)21(27)22-15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyQQPSMMIKUOFMFX-UHFFFAOYSA-N
XLogP4.71
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 1453222
N-cyclohexyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 733723
2-(5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 644587
Thiophene-2-carboxylic acid cyclopentyl-(4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylmethyl)-amide
CID 645767
Cyclopropanecarboxylic acid (5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylmethyl)-thiophen-2-ylmethyl-amide
CID 652332
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-N-(2-phenylethyl)acetamide
CID 733158
N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide
CID 1453244
1-Benzyl-3-cyclohexyl-1-(5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylmethyl)-urea
CID 1453281
2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2086263
N,N-diethyl[5-methyl-4-oxo-2-benzyl(3-hydrothiopheno[2,3-d]pyrimidin-6-yl)]car boxamide
CID 2108029
N-cyclopropyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2377724
2-[[2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2472113

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea (CID 647794) is 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea is Cc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is QQPSMMIKUOFMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-13-14(2)29-20-18(13)19(26)23-17(24-20)12-25(11-16-9-6-10-28-16)21(27)22-15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 430.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 647794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).