2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide

C22H21ClFN3O3 — CID 121106801

IUPAC2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
SMILESCCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3c(F)cccc3Cl)cn2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-2-30-16-8-6-15(7-9-16)20-13-22(29)27(14-26-20)11-10-25-21(28)12-17-18(23)4-3-5-19(17)24/h3-9,13-14H,2,10-12H2,1H3,(H,25,28)
InChIKeySUPZXLBSRHWRHH-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.46
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide (PubChem CID 121106801) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
PubChem CID121106801
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
SMILESCCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3c(F)cccc3Cl)cn2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-2-30-16-8-6-15(7-9-16)20-13-22(29)27(14-26-20)11-10-25-21(28)12-17-18(23)4-3-5-19(17)24/h3-9,13-14H,2,10-12H2,1H3,(H,25,28)
InChIKeySUPZXLBSRHWRHH-UHFFFAOYSA-N
XLogP3.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
CID 90515800
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 121106541
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 121106800
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(3-methoxyphenoxy)acetamide
CID 121106664
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 121106549
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121106637
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-naphthalen-2-yloxyacetamide
CID 121106546
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-phenylbutanamide
CID 121106619
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121106806
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 121106620
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 90516244

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide (CID 121106801) is 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide is CCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3c(F)cccc3Cl)cn2)cc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The InChIKey is SUPZXLBSRHWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-2-30-16-8-6-15(7-9-16)20-13-22(29)27(14-26-20)11-10-25-21(28)12-17-18(23)4-3-5-19(17)24/h3-9,13-14H,2,10-12H2,1H3,(H,25,28).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide has a molecular weight of 429.88 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 121106801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).