[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate

C25H40N2O3 — CID 134244646

IUPAC[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(CCc2ncc(CCCCC)cn2)CC1
InChIInChI=1S/C25H40N2O3/c1-4-5-6-7-22-15-26-24(27-16-22)13-12-20-8-10-21(11-9-20)14-23(17-28)18-30-25(29)19(2)3/h15-16,20-21,23,28H,2,4-14,17-18H2,1,3H3
InChIKeyWKHMJSAXXBBZMU-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.07
Rot. Bonds13

About [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate

[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 134244646) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID134244646
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(CCc2ncc(CCCCC)cn2)CC1
InChIInChI=1S/C25H40N2O3/c1-4-5-6-7-22-15-26-24(27-16-22)13-12-20-8-10-21(11-9-20)14-23(17-28)18-30-25(29)19(2)3/h15-16,20-21,23,28H,2,4-14,17-18H2,1,3H3
InChIKeyWKHMJSAXXBBZMU-UHFFFAOYSA-N
XLogP5.07
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246217
[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol
CID 145412018
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-pentylpyrimidine
CID 19839788
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine
CID 19839745
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
5-butyl-2-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839937

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate (CID 134244646) is [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(CCc2ncc(CCCCC)cn2)CC1.
What is the InChIKey of [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is WKHMJSAXXBBZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-4-5-6-7-22-15-26-24(27-16-22)13-12-20-8-10-21(11-9-20)14-23(17-28)18-30-25(29)19(2)3/h15-16,20-21,23,28H,2,4-14,17-18H2,1,3H3.
What are the key properties of [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 416.61 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).