butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate

C19H22ClFN2O2 — CID 156801442

IUPACbutyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
SMILESCCCCOC(=O)C(C)(C)Cc1cccc(-c2nc(Cl)ncc2F)c1
InChIInChI=1S/C19H22ClFN2O2/c1-4-5-9-25-17(24)19(2,3)11-13-7-6-8-14(10-13)16-15(21)12-22-18(20)23-16/h6-8,10,12H,4-5,9,11H2,1-3H3
InChIKeyYCTUAOSJFXZYPW-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.85
Rot. Bonds7

About butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate

butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate (PubChem CID 156801442) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebutyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
PubChem CID156801442
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Namebutyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
SMILESCCCCOC(=O)C(C)(C)Cc1cccc(-c2nc(Cl)ncc2F)c1
InChIInChI=1S/C19H22ClFN2O2/c1-4-5-9-25-17(24)19(2,3)11-13-7-6-8-14(10-13)16-15(21)12-22-18(20)23-16/h6-8,10,12H,4-5,9,11H2,1-3H3
InChIKeyYCTUAOSJFXZYPW-UHFFFAOYSA-N
XLogP4.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.85
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

butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
CID 156541165
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
3-[3-(6-amino-3-fluoro-2-pyridinyl)phenyl]-2,2-dimethylpropanoic acid
CID 156541662
2-chloro-5-fluoro-4-(4-propoxyphenyl)pyrimidine
CID 79078918
butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801429
N-ethyl-5-fluoro-4-(3-propylphenyl)pyrimidin-2-amine
CID 116546100
tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate
CID 156551901
2-[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-pyridinyl]propan-2-ol
CID 172590006
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
CID 86725111
tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155263691
2-chloro-4-(3-chloro-4-fluorophenyl)-5-fluoropyrimidine
CID 86219997

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate (CID 156801442) is butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate is CCCCOC(=O)C(C)(C)Cc1cccc(-c2nc(Cl)ncc2F)c1.
What is the InChIKey of butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is YCTUAOSJFXZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-4-5-9-25-17(24)19(2,3)11-13-7-6-8-14(10-13)16-15(21)12-22-18(20)23-16/h6-8,10,12H,4-5,9,11H2,1-3H3.
What are the key properties of butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate?
butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 364.85 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156801442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).