[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate

C19H24N2O3 — CID 67782335

IUPAC[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cnc(-c2ccc(CCCCCC(C)O)cc2)nc1
InChIInChI=1S/C19H24N2O3/c1-14(22)6-4-3-5-7-16-8-10-17(11-9-16)19-20-12-18(13-21-19)24-15(2)23/h8-14,22H,3-7H2,1-2H3
InChIKeyDOLSBHBBMIEGFA-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.55
Rot. Bonds8

About [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate

[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate (PubChem CID 67782335) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate
PubChem CID67782335
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cnc(-c2ccc(CCCCCC(C)O)cc2)nc1
InChIInChI=1S/C19H24N2O3/c1-14(22)6-4-3-5-7-16-8-10-17(11-9-16)19-20-12-18(13-21-19)24-15(2)23/h8-14,22H,3-7H2,1-2H3
InChIKeyDOLSBHBBMIEGFA-UHFFFAOYSA-N
XLogP3.55
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
CID 139657658
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
5-(9-methyldecyl)-2-[4-(9-methyldecyl)phenyl]pyrimidine
CID 139601485
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate?
The IUPAC name of [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate (CID 67782335) is [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate is CC(=O)Oc1cnc(-c2ccc(CCCCCC(C)O)cc2)nc1.
What is the InChIKey of [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate?
The InChIKey is DOLSBHBBMIEGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-14(22)6-4-3-5-7-16-8-10-17(11-9-16)19-20-12-18(13-21-19)24-15(2)23/h8-14,22H,3-7H2,1-2H3.
What are the key properties of [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate?
[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 67782335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).