2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide

C20H17ClFN3O3 — CID 90515800

IUPAC2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)c3c(F)cccc3Cl)cn2)cc1
InChIInChI=1S/C20H17ClFN3O3/c1-28-14-7-5-13(6-8-14)17-11-18(26)25(12-24-17)10-9-23-20(27)19-15(21)3-2-4-16(19)22/h2-8,11-12H,9-10H2,1H3,(H,23,27)
InChIKeyXLONJUVLRSAOSH-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.14
Rot. Bonds6

About 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide

2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide (PubChem CID 90515800) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
PubChem CID90515800
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)c3c(F)cccc3Cl)cn2)cc1
InChIInChI=1S/C20H17ClFN3O3/c1-28-14-7-5-13(6-8-14)17-11-18(26)25(12-24-17)10-9-23-20(27)19-15(21)3-2-4-16(19)22/h2-8,11-12H,9-10H2,1H3,(H,23,27)
InChIKeyXLONJUVLRSAOSH-UHFFFAOYSA-N
XLogP3.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 121106801
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90515938
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 90515891
2-(3-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515868
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethoxybenzamide
CID 90516111
2,6-dimethoxy-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515515
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 90515898
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 90515885
2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515797
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 121106541
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylpropanamide
CID 90515846

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide (CID 90515800) is 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide is COc1ccc(-c2cc(=O)n(CCNC(=O)c3c(F)cccc3Cl)cn2)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide?
The InChIKey is XLONJUVLRSAOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-28-14-7-5-13(6-8-14)17-11-18(26)25(12-24-17)10-9-23-20(27)19-15(21)3-2-4-16(19)22/h2-8,11-12H,9-10H2,1H3,(H,23,27).
What are the key properties of 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide?
2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide has a molecular weight of 401.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 90515800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).