3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide

C22H21F2N3O4 — CID 56659526

IUPAC3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O
InChIInChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
InChIKeyGVLJXGMAEGUPMP-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.43
Rot. Bonds7

About 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide

3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 56659526) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID56659526
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O
InChIInChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
InChIKeyGVLJXGMAEGUPMP-UHFFFAOYSA-N
XLogP2.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (CID 56659526) is 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is GVLJXGMAEGUPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 429.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 56659526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).