N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide

C18H20BrFN4O4 — CID 50926650

IUPACN-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide
SMILESCOCc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(N2CCOCC2)n1
InChIInChI=1S/C18H20BrFN4O4/c1-27-11-13-9-17(26)24(18(21-13)23-4-6-28-7-5-23)10-16(25)22-15-3-2-12(19)8-14(15)20/h2-3,8-9H,4-7,10-11H2,1H3,(H,22,25)
InChIKeyXXQANZOIXJVBHS-UHFFFAOYSA-N
MW455.28 g/mol
LogP1.77
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 50926650) has the molecular formula C18H20BrFN4O4 and a molecular weight of 455.28 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide
PubChem CID50926650
Molecular FormulaC18H20BrFN4O4
Molecular Weight455.28 g/mol
Exact Mass454.07
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide
SMILESCOCc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(N2CCOCC2)n1
InChIInChI=1S/C18H20BrFN4O4/c1-27-11-13-9-17(26)24(18(21-13)23-4-6-28-7-5-23)10-16(25)22-15-3-2-12(19)8-14(15)20/h2-3,8-9H,4-7,10-11H2,1H3,(H,22,25)
InChIKeyXXQANZOIXJVBHS-UHFFFAOYSA-N
XLogP1.77
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide (CID 50926650) is N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide is COCc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(N2CCOCC2)n1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is XXQANZOIXJVBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O4/c1-27-11-13-9-17(26)24(18(21-13)23-4-6-28-7-5-23)10-16(25)22-15-3-2-12(19)8-14(15)20/h2-3,8-9H,4-7,10-11H2,1H3,(H,22,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 455.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 50926650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).