5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione

C18H28N4O3 — CID 135624966

IUPAC5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\N1CCCCCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-13(20-21-11-7-2-3-8-12-21)15-16(23)19-18(25)22(17(15)24)14-9-5-4-6-10-14/h14,24H,2-12H2,1H3,(H,19,23,25)/b20-13+
InChIKeyXIRJDXRLDFFMKF-DEDYPNTBSA-N
MW348.45 g/mol
LogP2.35
Rot. Bonds3

About 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione

5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 135624966) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
PubChem CID135624966
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\N1CCCCCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-13(20-21-11-7-2-3-8-12-21)15-16(23)19-18(25)22(17(15)24)14-9-5-4-6-10-14/h14,24H,2-12H2,1H3,(H,19,23,25)/b20-13+
InChIKeyXIRJDXRLDFFMKF-DEDYPNTBSA-N
XLogP2.35
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (CID 135624966) is 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is C/C(=N\N1CCCCCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XIRJDXRLDFFMKF-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(20-21-11-7-2-3-8-12-21)15-16(23)19-18(25)22(17(15)24)14-9-5-4-6-10-14/h14,24H,2-12H2,1H3,(H,19,23,25)/b20-13+.
What are the key properties of 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 348.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-(azepan-1-yl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135624966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).