1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one

C23H31FN4O2 — CID 91633040

IUPAC1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C(C)C)nc(COC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O2/c1-5-21(29)27-10-12-28(13-11-27)23-18(14-17-8-6-7-9-19(17)24)20(15-30-4)25-22(26-23)16(2)3/h6-9,16H,5,10-15H2,1-4H3
InChIKeyJRFJXKVSZNTEEX-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.53
Rot. Bonds7

About 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 91633040) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID91633040
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C(C)C)nc(COC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C23H31FN4O2/c1-5-21(29)27-10-12-28(13-11-27)23-18(14-17-8-6-7-9-19(17)24)20(15-30-4)25-22(26-23)16(2)3/h6-9,16H,5,10-15H2,1-4H3
InChIKeyJRFJXKVSZNTEEX-UHFFFAOYSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 91633040) is 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(C(C)C)nc(COC)c2Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is JRFJXKVSZNTEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-5-21(29)27-10-12-28(13-11-27)23-18(14-17-8-6-7-9-19(17)24)20(15-30-4)25-22(26-23)16(2)3/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91633040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).