(6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one

C25H23FN4O3 — CID 58128627

IUPAC(6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)nn1
InChIInChI=1S/C25H23FN4O3/c1-15-4-5-17(21-10-11-23(33-3)29-28-21)12-18(15)13-22(31)20-14-30(2)25(32)27-24(20)16-6-8-19(26)9-7-16/h4-12,14,24H,13H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyRFCAKGZMYSKNQL-DEOSSOPVSA-N
MW446.48 g/mol
LogP3.99
Rot. Bonds6

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

(6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one (PubChem CID 58128627) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one
PubChem CID58128627
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name(6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)nn1
InChIInChI=1S/C25H23FN4O3/c1-15-4-5-17(21-10-11-23(33-3)29-28-21)12-18(15)13-22(31)20-14-30(2)25(32)27-24(20)16-6-8-19(26)9-7-16/h4-12,14,24H,13H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyRFCAKGZMYSKNQL-DEOSSOPVSA-N
XLogP3.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one (CID 58128627) is (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one is COc1ccc(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)nn1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The InChIKey is RFCAKGZMYSKNQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15-4-5-17(21-10-11-23(33-3)29-28-21)12-18(15)13-22(31)20-14-30(2)25(32)27-24(20)16-6-8-19(26)9-7-16/h4-12,14,24H,13H2,1-3H3,(H,27,32)/t24-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
(6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one has a molecular weight of 446.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-5-[2-[5-(6-methoxypyridazin-3-yl)-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 58128627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).