1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C21H27N3O5 — CID 4516332

IUPAC1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc(C/N=C(\C)c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C21H27N3O5/c1-13(22-12-14-9-16(28-2)11-17(10-14)29-3)18-19(25)23-21(27)24(20(18)26)15-7-5-4-6-8-15/h9-11,15,26H,4-8,12H2,1-3H3,(H,23,25,27)/b22-13+
InChIKeyUWALERIOTHCSIC-LPYMAVHISA-N
MW401.46 g/mol
LogP2.77
Rot. Bonds6

About 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 4516332) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID4516332
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc(C/N=C(\C)c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C21H27N3O5/c1-13(22-12-14-9-16(28-2)11-17(10-14)29-3)18-19(25)23-21(27)24(20(18)26)15-7-5-4-6-8-15/h9-11,15,26H,4-8,12H2,1-3H3,(H,23,25,27)/b22-13+
InChIKeyUWALERIOTHCSIC-LPYMAVHISA-N
XLogP2.77
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 4516332) is 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is COc1cc(C/N=C(\C)c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)cc(OC)c1.
What is the InChIKey of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is UWALERIOTHCSIC-LPYMAVHISA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(22-12-14-9-16(28-2)11-17(10-14)29-3)18-19(25)23-21(27)24(20(18)26)15-7-5-4-6-8-15/h9-11,15,26H,4-8,12H2,1-3H3,(H,23,25,27)/b22-13+.
What are the key properties of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 401.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4516332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).