1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C21H27N3O3 — CID 1400724

IUPAC1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\CCc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O3/c1-2-17(22-14-13-15-9-5-3-6-10-15)18-19(25)23-21(27)24(20(18)26)16-11-7-4-8-12-16/h3,5-6,9-10,16,26H,2,4,7-8,11-14H2,1H3,(H,23,25,27)/b22-17+
InChIKeyDSSXNEPWKZFTLV-OQKWZONESA-N
MW369.47 g/mol
LogP3.19
Rot. Bonds6

About 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1400724) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1400724
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\CCc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O3/c1-2-17(22-14-13-15-9-5-3-6-10-15)18-19(25)23-21(27)24(20(18)26)16-11-7-4-8-12-16/h3,5-6,9-10,16,26H,2,4,7-8,11-14H2,1H3,(H,23,25,27)/b22-17+
InChIKeyDSSXNEPWKZFTLV-OQKWZONESA-N
XLogP3.19
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 1400724) is 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\CCc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is DSSXNEPWKZFTLV-OQKWZONESA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-17(22-14-13-15-9-5-3-6-10-15)18-19(25)23-21(27)24(20(18)26)16-11-7-4-8-12-16/h3,5-6,9-10,16,26H,2,4,7-8,11-14H2,1H3,(H,23,25,27)/b22-17+.
What are the key properties of 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 369.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1400724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).