[3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium

C20H28N3O3+ — CID 71590547

IUPAC[3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc([NH3+])c2)NC(=O)N1
InChIInChI=1S/C20H27N3O3/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(23-20(25)22-16)14-9-6-10-15(21)11-14/h6,9-11,13,18H,2-5,7-8,12,21H2,1H3,(H2,22,23,25)/p+1
InChIKeyXVBYKGUBMJDVMO-UHFFFAOYSA-O
MW358.46 g/mol
LogP2.70
Rot. Bonds5

About [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium

[3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium (PubChem CID 71590547) has the molecular formula C20H28N3O3+ and a molecular weight of 358.46 g/mol. Its IUPAC name is [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium.

Molecular Properties

Compound Name[3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium
PubChem CID71590547
Molecular FormulaC20H28N3O3+
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name[3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2cccc([NH3+])c2)NC(=O)N1
InChIInChI=1S/C20H27N3O3/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(23-20(25)22-16)14-9-6-10-15(21)11-14/h6,9-11,13,18H,2-5,7-8,12,21H2,1H3,(H2,22,23,25)/p+1
InChIKeyXVBYKGUBMJDVMO-UHFFFAOYSA-O
XLogP2.70
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium?
The IUPAC name of [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium (CID 71590547) is [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium.
What is the SMILES notation for [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium?
The canonical SMILES for [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium is CCC1=C(C(=O)OCC2CCCCC2)C(c2cccc([NH3+])c2)NC(=O)N1.
What is the InChIKey of [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium?
The InChIKey is XVBYKGUBMJDVMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3/c1-2-16-17(19(24)26-12-13-7-4-3-5-8-13)18(23-20(25)22-16)14-9-6-10-15(21)11-14/h6,9-11,13,18H,2-5,7-8,12,21H2,1H3,(H2,22,23,25)/p+1.
What are the key properties of [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium?
[3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium has a molecular weight of 358.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(cyclohexylmethoxycarbonyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]azanium is sourced from PubChem (CID 71590547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).