2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one

C25H23FN4O3 — CID 58128678

IUPAC2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)n1
InChIInChI=1S/C25H23FN4O3/c1-15-4-10-20(30-23(32)11-5-16(2)28-30)12-18(15)13-22(31)21-14-29(3)25(33)27-24(21)17-6-8-19(26)9-7-17/h4-12,14,24H,13H2,1-3H3,(H,27,33)/t24-/m0/s1
InChIKeyQMJRTFLBLGDKRF-DEOSSOPVSA-N
MW446.48 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one

2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one (PubChem CID 58128678) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one
PubChem CID58128678
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)n1
InChIInChI=1S/C25H23FN4O3/c1-15-4-10-20(30-23(32)11-5-16(2)28-30)12-18(15)13-22(31)21-14-29(3)25(33)27-24(21)17-6-8-19(26)9-7-17/h4-12,14,24H,13H2,1-3H3,(H,27,33)/t24-/m0/s1
InChIKeyQMJRTFLBLGDKRF-DEOSSOPVSA-N
XLogP3.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one (CID 58128678) is 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)n1.
What is the InChIKey of 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one?
The InChIKey is QMJRTFLBLGDKRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15-4-10-20(30-23(32)11-5-16(2)28-30)12-18(15)13-22(31)21-14-29(3)25(33)27-24(21)17-6-8-19(26)9-7-17/h4-12,14,24H,13H2,1-3H3,(H,27,33)/t24-/m0/s1.
What are the key properties of 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one?
2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one has a molecular weight of 446.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(6S)-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidin-5-yl]-2-oxoethyl]-4-methylphenyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 58128678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).