1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate

C31H40N2O3 — CID 19866173

IUPAC1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(OCC(C)OC(=O)CC(C)CCC)cc3)nc2)cc1
InChIInChI=1S/C31H40N2O3/c1-5-7-8-10-25-11-13-26(14-12-25)28-20-32-31(33-21-28)27-15-17-29(18-16-27)35-22-24(4)36-30(34)19-23(3)9-6-2/h11-18,20-21,23-24H,5-10,19,22H2,1-4H3
InChIKeyPDMVJYAOJCIVTM-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.68
Rot. Bonds14

About 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate

1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate (PubChem CID 19866173) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate.

Molecular Properties

Compound Name1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
PubChem CID19866173
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(OCC(C)OC(=O)CC(C)CCC)cc3)nc2)cc1
InChIInChI=1S/C31H40N2O3/c1-5-7-8-10-25-11-13-26(14-12-25)28-20-32-31(33-21-28)27-15-17-29(18-16-27)35-22-24(4)36-30(34)19-23(3)9-6-2/h11-18,20-21,23-24H,5-10,19,22H2,1-4H3
InChIKeyPDMVJYAOJCIVTM-UHFFFAOYSA-N
XLogP7.68
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.68
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-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
CID 54354358
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate?
The IUPAC name of 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate (CID 19866173) is 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate.
What is the SMILES notation for 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate?
The canonical SMILES for 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate is CCCCCc1ccc(-c2cnc(-c3ccc(OCC(C)OC(=O)CC(C)CCC)cc3)nc2)cc1.
What is the InChIKey of 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate?
The InChIKey is PDMVJYAOJCIVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-5-7-8-10-25-11-13-26(14-12-25)28-20-32-31(33-21-28)27-15-17-29(18-16-27)35-22-24(4)36-30(34)19-23(3)9-6-2/h11-18,20-21,23-24H,5-10,19,22H2,1-4H3.
What are the key properties of 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate?
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate has a molecular weight of 488.67 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate is sourced from PubChem (CID 19866173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).