5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine

C27H29F2N3O — CID 20621805

IUPAC5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine
SMILESC=CCc1ncc(-c2ccc(C3CCC(c4ccc(OCCC)c(F)c4F)CC3)cn2)cn1
InChIInChI=1S/C27H29F2N3O/c1-3-5-25-31-16-21(17-32-25)23-12-10-20(15-30-23)18-6-8-19(9-7-18)22-11-13-24(33-14-4-2)27(29)26(22)28/h3,10-13,15-19H,1,4-9,14H2,2H3
InChIKeySZLIDAPSGPILJW-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.78
Rot. Bonds8

About 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine

5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine (PubChem CID 20621805) has the molecular formula C27H29F2N3O and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine.

Molecular Properties

Compound Name5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine
PubChem CID20621805
Molecular FormulaC27H29F2N3O
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine
SMILESC=CCc1ncc(-c2ccc(C3CCC(c4ccc(OCCC)c(F)c4F)CC3)cn2)cn1
InChIInChI=1S/C27H29F2N3O/c1-3-5-25-31-16-21(17-32-25)23-12-10-20(15-30-23)18-6-8-19(9-7-18)22-11-13-24(33-14-4-2)27(29)26(22)28/h3,10-13,15-19H,1,4-9,14H2,2H3
InChIKeySZLIDAPSGPILJW-UHFFFAOYSA-N
XLogP6.78
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16739650
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CID 57149549
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
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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
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CID 9976219
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10384316
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine?
The IUPAC name of 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine (CID 20621805) is 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine.
What is the SMILES notation for 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine?
The canonical SMILES for 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine is C=CCc1ncc(-c2ccc(C3CCC(c4ccc(OCCC)c(F)c4F)CC3)cn2)cn1.
What is the InChIKey of 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine?
The InChIKey is SZLIDAPSGPILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O/c1-3-5-25-31-16-21(17-32-25)23-12-10-20(15-30-23)18-6-8-19(9-7-18)22-11-13-24(33-14-4-2)27(29)26(22)28/h3,10-13,15-19H,1,4-9,14H2,2H3.
What are the key properties of 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine?
5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine has a molecular weight of 449.55 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-2-pyridinyl]-2-prop-2-enylpyrimidine is sourced from PubChem (CID 20621805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).