4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine

C16H13Cl2FN2O — CID 142043392

IUPAC4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine
SMILESC#CC(C)Oc1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O/c1-4-9(3)22-14-6-10(12(19)7-11(14)17)16-15(18)13(5-2)20-8-21-16/h1,6-9H,5H2,2-3H3
InChIKeyBHCCMFQGQNSKFJ-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.55
Rot. Bonds4

About 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine

4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine (PubChem CID 142043392) has the molecular formula C16H13Cl2FN2O and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine.

Molecular Properties

Compound Name4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine
PubChem CID142043392
Molecular FormulaC16H13Cl2FN2O
Molecular Weight339.20 g/mol
Exact Mass338.04
IUPAC Name4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine
SMILESC#CC(C)Oc1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O/c1-4-9(3)22-14-6-10(12(19)7-11(14)17)16-15(18)13(5-2)20-8-21-16/h1,6-9H,5H2,2-3H3
InChIKeyBHCCMFQGQNSKFJ-UHFFFAOYSA-N
XLogP4.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate
CID 139884477
propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate
CID 139967375
(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 22860353
4-(4-chloro-2-fluoro-5-methoxyphenyl)-5-ethenyl-6-methoxypyrimidine
CID 71367615
ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate
CID 139967372
1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one
CID 171984894
ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
CID 134209488
2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434569
2-(5-chloro-6-ethylpyrimidin-4-yl)acetonitrile
CID 84768646
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
4,5-dichloro-6-ethylpyrimidine
CID 11137668
6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one
CID 139758249

Frequently Asked Questions

What is the IUPAC name of 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine?
The IUPAC name of 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine (CID 142043392) is 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine.
What is the SMILES notation for 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine?
The canonical SMILES for 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine is C#CC(C)Oc1cc(-c2ncnc(CC)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine?
The InChIKey is BHCCMFQGQNSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O/c1-4-9(3)22-14-6-10(12(19)7-11(14)17)16-15(18)13(5-2)20-8-21-16/h1,6-9H,5H2,2-3H3.
What are the key properties of 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine?
4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine has a molecular weight of 339.20 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine is sourced from PubChem (CID 142043392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).