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

C23H23F2N3O4 — CID 21088983

IUPAC3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)NCCO)ccc2C)c1=O
InChIInChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
InChIKeyTZPMPKKHGISYQB-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.68
Rot. Bonds8

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

3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 21088983) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID21088983
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)NCCO)ccc2C)c1=O
InChIInChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
InChIKeyTZPMPKKHGISYQB-UHFFFAOYSA-N
XLogP2.68
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.68
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-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (CID 21088983) is 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)NCCO)ccc2C)c1=O.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is TZPMPKKHGISYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 443.45 g/mol, XLogP of 2.68, 8 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-ethyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 21088983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).