1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione

C22H29N3O3S — CID 3702444

IUPAC1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1c(/C=N/Cc2cccs2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1
InChIInChI=1S/C22H29N3O3S/c26-20-19(15-23-14-18-12-7-13-29-18)21(27)25(17-10-5-2-6-11-17)22(28)24(20)16-8-3-1-4-9-16/h7,12-13,15-17,26H,1-6,8-11,14H2/b23-15+
InChIKeyZMXPQDBBBQOOGF-HZHRSRAPSA-N
MW415.56 g/mol
LogP4.41
Rot. Bonds5

About 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione

1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione (PubChem CID 3702444) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
PubChem CID3702444
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1c(/C=N/Cc2cccs2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1
InChIInChI=1S/C22H29N3O3S/c26-20-19(15-23-14-18-12-7-13-29-18)21(27)25(17-10-5-2-6-11-17)22(28)24(20)16-8-3-1-4-9-16/h7,12-13,15-17,26H,1-6,8-11,14H2/b23-15+
InChIKeyZMXPQDBBBQOOGF-HZHRSRAPSA-N
XLogP4.41
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylideneamino]methyl]benzenesulfonamide
CID 4133373
1,3-dicyclohexyl-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3812735
5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 2232438
1-cyclohexyl-2-thiophen-2-ylethanone
CID 61056881
N-[amino-(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)methylidene]benzamide
CID 1405171
1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059871
3-(aminomethyl)-1-cyclopentyl-6-thiophen-2-ylpyridin-2-one
CID 82516614
6-cyclododecylbenzo[d][2]benzazepine-5,7-dione
CID 4990028
1-(thiophen-2-ylmethyl)-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6980705
1-benzyl-3-cyclohexyl-4-hydroxy-5-(2-phenylethyl)imidazol-2-one
CID 90883448
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione (CID 3702444) is 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione is O=c1c(/C=N/Cc2cccs2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is ZMXPQDBBBQOOGF-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-20-19(15-23-14-18-12-7-13-29-18)21(27)25(17-10-5-2-6-11-17)22(28)24(20)16-8-3-1-4-9-16/h7,12-13,15-17,26H,1-6,8-11,14H2/b23-15+.
What are the key properties of 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 415.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3702444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).