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

C24H27F2N3O — CID 54208633

IUPAC5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(C)nc3)nc2)c(F)c1F
InChIInChI=1S/C24H27F2N3O/c1-3-4-5-6-7-8-13-30-21-12-11-20(22(25)23(21)26)19-15-28-24(29-16-19)18-10-9-17(2)27-14-18/h9-12,14-16H,3-8,13H2,1-2H3
InChIKeyPUIJVMYNPCMOKY-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.53
Rot. Bonds10

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

5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine (PubChem CID 54208633) has the molecular formula C24H27F2N3O and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine
PubChem CID54208633
Molecular FormulaC24H27F2N3O
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(C)nc3)nc2)c(F)c1F
InChIInChI=1S/C24H27F2N3O/c1-3-4-5-6-7-8-13-30-21-12-11-20(22(25)23(21)26)19-15-28-24(29-16-19)18-10-9-17(2)27-14-18/h9-12,14-16H,3-8,13H2,1-2H3
InChIKeyPUIJVMYNPCMOKY-UHFFFAOYSA-N
XLogP6.53
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.53
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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Related Compounds

Zotiraciclib
CID 16739650
6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
Enecadin
CID 6433114
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
4-(4-Fluorophenyl)-2-methyl-6-(5-piperidinopentyloxy)pyrimidine hydrochloride
CID 9800750
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291
3-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 9976219
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine?
The IUPAC name of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine (CID 54208633) is 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine.
What is the SMILES notation for 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine?
The canonical SMILES for 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine is CCCCCCCCOc1ccc(-c2cnc(-c3ccc(C)nc3)nc2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine?
The InChIKey is PUIJVMYNPCMOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O/c1-3-4-5-6-7-8-13-30-21-12-11-20(22(25)23(21)26)19-15-28-24(29-16-19)18-10-9-17(2)27-14-18/h9-12,14-16H,3-8,13H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine?
5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine has a molecular weight of 411.50 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-octoxyphenyl)-2-(6-methyl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 54208633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).