6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione

C20H29N5O3S — CID 46815217

IUPAC6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1nc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n(C2CCCCC2)c1C
InChIInChI=1S/C20H29N5O3S/c1-11-12(2)25(14-9-7-6-8-10-14)19(22-11)29-13(3)16(26)15-17(21)23(4)20(28)24(5)18(15)27/h13-14H,6-10,21H2,1-5H3
InChIKeyQQPQIUSFZXBQKW-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.35
Rot. Bonds5

About 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 46815217) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID46815217
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1nc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n(C2CCCCC2)c1C
InChIInChI=1S/C20H29N5O3S/c1-11-12(2)25(14-9-7-6-8-10-14)19(22-11)29-13(3)16(26)15-17(21)23(4)20(28)24(5)18(15)27/h13-14H,6-10,21H2,1-5H3
InChIKeyQQPQIUSFZXBQKW-UHFFFAOYSA-N
XLogP2.35
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 46815217) is 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1nc(SC(C)C(=O)c2c(N)n(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)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QQPQIUSFZXBQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-11-12(2)25(14-9-7-6-8-10-14)19(22-11)29-13(3)16(26)15-17(21)23(4)20(28)24(5)18(15)27/h13-14H,6-10,21H2,1-5H3.
What are the key properties of 6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 419.55 g/mol, XLogP of 2.35, 5 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)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 46815217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).