5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine

C29H37F2N3O2 — CID 11038376

IUPAC5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCCCCCC)nc3)nc2)c(F)c1F
InChIInChI=1S/C29H37F2N3O2/c1-3-5-7-9-10-12-17-35-25-15-14-24(27(30)28(25)31)23-20-33-29(34-21-23)22-13-16-26(32-19-22)36-18-11-8-6-4-2/h13-16,19-21H,3-12,17-18H2,1-2H3
InChIKeyZJCDAWVDLFDRPV-UHFFFAOYSA-N
MW497.63 g/mol
LogP8.18
Rot. Bonds16

About 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine

5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine (PubChem CID 11038376) has the molecular formula C29H37F2N3O2 and a molecular weight of 497.63 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
PubChem CID11038376
Molecular FormulaC29H37F2N3O2
Molecular Weight497.63 g/mol
Exact Mass497.29
IUPAC Name5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCCCCCC)nc3)nc2)c(F)c1F
InChIInChI=1S/C29H37F2N3O2/c1-3-5-7-9-10-12-17-35-25-15-14-24(27(30)28(25)31)23-20-33-29(34-21-23)22-13-16-26(32-19-22)36-18-11-8-6-4-2/h13-16,19-21H,3-12,17-18H2,1-2H3
InChIKeyZJCDAWVDLFDRPV-UHFFFAOYSA-N
XLogP8.18
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 58.18
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
The IUPAC name of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine (CID 11038376) is 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine.
What is the SMILES notation for 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
The canonical SMILES for 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine is CCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCCCCCC)nc3)nc2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
The InChIKey is ZJCDAWVDLFDRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O2/c1-3-5-7-9-10-12-17-35-25-15-14-24(27(30)28(25)31)23-20-33-29(34-21-23)22-13-16-26(32-19-22)36-18-11-8-6-4-2/h13-16,19-21H,3-12,17-18H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine has a molecular weight of 497.63 g/mol, XLogP of 8.18, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine is sourced from PubChem (CID 11038376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).