6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C22H33N5O3S — CID 30116260

IUPAC6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n(C2CCCCC2)c1C
InChIInChI=1S/C22H33N5O3S/c1-13(2)11-26-19(23)18(20(29)25(5)22(26)30)17(28)12-31-21-24-14(3)15(4)27(21)16-9-7-6-8-10-16/h13,16H,6-12,23H2,1-5H3
InChIKeyOOPNCLYLDNYHKI-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.08
Rot. Bonds7

About 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 30116260) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID30116260
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n(C2CCCCC2)c1C
InChIInChI=1S/C22H33N5O3S/c1-13(2)11-26-19(23)18(20(29)25(5)22(26)30)17(28)12-31-21-24-14(3)15(4)27(21)16-9-7-6-8-10-16/h13,16H,6-12,23H2,1-5H3
InChIKeyOOPNCLYLDNYHKI-UHFFFAOYSA-N
XLogP3.08
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46815217
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 4819871
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 4815431
6-amino-3-methyl-5-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4304150
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2092522
6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2569373
6-amino-5-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36634549
5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetyl]-6-amino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 112796880
6-amino-5-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 16524218
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 16535636
6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 46531106
6-amino-5-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 36835630

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 30116260) is 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is Cc1nc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n(C2CCCCC2)c1C.
What is the InChIKey of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is OOPNCLYLDNYHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-13(2)11-26-19(23)18(20(29)25(5)22(26)30)17(28)12-31-21-24-14(3)15(4)27(21)16-9-7-6-8-10-16/h13,16H,6-12,23H2,1-5H3.
What are the key properties of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 447.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 30116260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).