1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate

C22H30N2O3 — CID 54404893

IUPAC1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
SMILESCCCCCc1ncc(C(=O)OC(CC)c2ccc(OCCC)cc2)cn1
InChIInChI=1S/C22H30N2O3/c1-4-7-8-9-21-23-15-18(16-24-21)22(25)27-20(6-3)17-10-12-19(13-11-17)26-14-5-2/h10-13,15-16,20H,4-9,14H2,1-3H3
InChIKeyVPZLZQHJMBFLEB-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.31
Rot. Bonds11

About 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate

1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate (PubChem CID 54404893) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
PubChem CID54404893
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
SMILESCCCCCc1ncc(C(=O)OC(CC)c2ccc(OCCC)cc2)cn1
InChIInChI=1S/C22H30N2O3/c1-4-7-8-9-21-23-15-18(16-24-21)22(25)27-20(6-3)17-10-12-19(13-11-17)26-14-5-2/h10-13,15-16,20H,4-9,14H2,1-3H3
InChIKeyVPZLZQHJMBFLEB-UHFFFAOYSA-N
XLogP5.31
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropyl 4-pentoxybenzoate
CID 54114898
1-(4-cyanophenyl)propyl 4-pentoxybenzoate
CID 54375399
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
CID 54138721
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
butan-2-yl 4-pentoxybenzoate
CID 82186273
butan-2-yl 4-hexoxybenzoate
CID 82186259
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate?
The IUPAC name of 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate (CID 54404893) is 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate.
What is the SMILES notation for 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate?
The canonical SMILES for 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate is CCCCCc1ncc(C(=O)OC(CC)c2ccc(OCCC)cc2)cn1.
What is the InChIKey of 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate?
The InChIKey is VPZLZQHJMBFLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-4-7-8-9-21-23-15-18(16-24-21)22(25)27-20(6-3)17-10-12-19(13-11-17)26-14-5-2/h10-13,15-16,20H,4-9,14H2,1-3H3.
What are the key properties of 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate?
1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate is sourced from PubChem (CID 54404893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).