5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

C26H19F3N2O — CID 139859560

IUPAC5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCOCCCc1cnc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C26H19F3N2O/c1-32-12-2-3-19-15-30-26(31-16-19)20-9-6-17(7-10-20)4-5-18-8-11-22-21(13-18)14-23(27)25(29)24(22)28/h6-11,13-16H,2-3,12H2,1H3
InChIKeyICCMMRQSOCTWEV-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.69
Rot. Bonds5

About 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine

5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (PubChem CID 139859560) has the molecular formula C26H19F3N2O and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
PubChem CID139859560
Molecular FormulaC26H19F3N2O
Molecular Weight432.45 g/mol
Exact Mass432.14
IUPAC Name5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
SMILESCOCCCc1cnc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C26H19F3N2O/c1-32-12-2-3-19-15-30-26(31-16-19)20-9-6-17(7-10-20)4-5-18-8-11-22-21(13-18)14-23(27)25(29)24(22)28/h6-11,13-16H,2-3,12H2,1H3
InChIKeyICCMMRQSOCTWEV-UHFFFAOYSA-N
XLogP5.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858373
5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858771
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857673
2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857991
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
CID 139858546
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857708
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
CID 139858515
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine (CID 139859560) is 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is COCCCc1cnc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1.
What is the InChIKey of 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
The InChIKey is ICCMMRQSOCTWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O/c1-32-12-2-3-19-15-30-26(31-16-19)20-9-6-17(7-10-20)4-5-18-8-11-22-21(13-18)14-23(27)25(29)24(22)28/h6-11,13-16H,2-3,12H2,1H3.
What are the key properties of 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine?
5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine has a molecular weight of 432.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 139859560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).