2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine

C29H39FN2OS — CID 22134211

IUPAC2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCc3cc(F)c(CCC)s3)cc2)nc1
InChIInChI=1S/C29H39FN2OS/c1-3-5-6-7-8-9-10-11-12-14-23-20-31-29(32-21-23)24-15-17-25(18-16-24)33-22-26-19-27(30)28(34-26)13-4-2/h15-21H,3-14,22H2,1-2H3
InChIKeyCEKBGFZYTOSKHW-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.95
Rot. Bonds16

About 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine

2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine (PubChem CID 22134211) has the molecular formula C29H39FN2OS and a molecular weight of 482.71 g/mol. Its IUPAC name is 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine
PubChem CID22134211
Molecular FormulaC29H39FN2OS
Molecular Weight482.71 g/mol
Exact Mass482.28
IUPAC Name2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OCc3cc(F)c(CCC)s3)cc2)nc1
InChIInChI=1S/C29H39FN2OS/c1-3-5-6-7-8-9-10-11-12-14-23-20-31-29(32-21-23)24-15-17-25(18-16-24)33-22-26-19-27(30)28(34-26)13-4-2/h15-21H,3-14,22H2,1-2H3
InChIKeyCEKBGFZYTOSKHW-UHFFFAOYSA-N
XLogP8.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine?
The IUPAC name of 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine (CID 22134211) is 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine.
What is the SMILES notation for 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine?
The canonical SMILES for 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine is CCCCCCCCCCCc1cnc(-c2ccc(OCc3cc(F)c(CCC)s3)cc2)nc1.
What is the InChIKey of 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine?
The InChIKey is CEKBGFZYTOSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2OS/c1-3-5-6-7-8-9-10-11-12-14-23-20-31-29(32-21-23)24-15-17-25(18-16-24)33-22-26-19-27(30)28(34-26)13-4-2/h15-21H,3-14,22H2,1-2H3.
What are the key properties of 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine?
2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine has a molecular weight of 482.71 g/mol, XLogP of 8.95, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluoro-5-propylthiophen-2-yl)methoxy]phenyl]-5-undecylpyrimidine is sourced from PubChem (CID 22134211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).