N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide

C21H25FN6O3 — CID 57118410

IUPACN-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1COC(=O)N1c1ccc(N2CCN(c3cc(C)ncn3)CC2)c(F)c1
InChIInChI=1S/C21H25FN6O3/c1-14-9-20(25-13-24-14)27-7-5-26(6-8-27)19-4-3-16(10-18(19)22)28-17(11-23-15(2)29)12-31-21(28)30/h3-4,9-10,13,17H,5-8,11-12H2,1-2H3,(H,23,29)
InChIKeyCDHLKMUHUYLEET-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.71
Rot. Bonds5

About N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide (PubChem CID 57118410) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
PubChem CID57118410
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC NameN-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1COC(=O)N1c1ccc(N2CCN(c3cc(C)ncn3)CC2)c(F)c1
InChIInChI=1S/C21H25FN6O3/c1-14-9-20(25-13-24-14)27-7-5-26(6-8-27)19-4-3-16(10-18(19)22)28-17(11-23-15(2)29)12-31-21(28)30/h3-4,9-10,13,17H,5-8,11-12H2,1-2H3,(H,23,29)
InChIKeyCDHLKMUHUYLEET-UHFFFAOYSA-N
XLogP1.71
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide (CID 57118410) is N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide is CC(=O)NCC1COC(=O)N1c1ccc(N2CCN(c3cc(C)ncn3)CC2)c(F)c1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide?
The InChIKey is CDHLKMUHUYLEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-14-9-20(25-13-24-14)27-7-5-26(6-8-27)19-4-3-16(10-18(19)22)28-17(11-23-15(2)29)12-31-21(28)30/h3-4,9-10,13,17H,5-8,11-12H2,1-2H3,(H,23,29).
What are the key properties of N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide has a molecular weight of 428.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide is sourced from PubChem (CID 57118410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).