1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate

C29H36N2O5 — CID 19866106

IUPAC1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
SMILESCCCCOC(C)C(=O)OC(C)COc1ccc(-c2cnc(-c3ccc(OCCC)cc3)nc2)cc1
InChIInChI=1S/C29H36N2O5/c1-5-7-17-33-22(4)29(32)36-21(3)20-35-27-12-8-23(9-13-27)25-18-30-28(31-19-25)24-10-14-26(15-11-24)34-16-6-2/h8-15,18-19,21-22H,5-7,16-17,20H2,1-4H3
InChIKeyPNZRFBOFAQGKAM-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.12
Rot. Bonds14

About 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate

1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate (PubChem CID 19866106) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate.

Molecular Properties

Compound Name1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
PubChem CID19866106
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
SMILESCCCCOC(C)C(=O)OC(C)COc1ccc(-c2cnc(-c3ccc(OCCC)cc3)nc2)cc1
InChIInChI=1S/C29H36N2O5/c1-5-7-17-33-22(4)29(32)36-21(3)20-35-27-12-8-23(9-13-27)25-18-30-28(31-19-25)24-10-14-26(15-11-24)34-16-6-2/h8-15,18-19,21-22H,5-7,16-17,20H2,1-4H3
InChIKeyPNZRFBOFAQGKAM-UHFFFAOYSA-N
XLogP6.12
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
CID 22913386
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
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
2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647381
5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine
CID 54271769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate?
The IUPAC name of 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate (CID 19866106) is 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate.
What is the SMILES notation for 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate?
The canonical SMILES for 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate is CCCCOC(C)C(=O)OC(C)COc1ccc(-c2cnc(-c3ccc(OCCC)cc3)nc2)cc1.
What is the InChIKey of 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate?
The InChIKey is PNZRFBOFAQGKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-5-7-17-33-22(4)29(32)36-21(3)20-35-27-12-8-23(9-13-27)25-18-30-28(31-19-25)24-10-14-26(15-11-24)34-16-6-2/h8-15,18-19,21-22H,5-7,16-17,20H2,1-4H3.
What are the key properties of 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate?
1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate has a molecular weight of 492.62 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate is sourced from PubChem (CID 19866106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).