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

C27H29FN4O4 — CID 58128698

IUPAC(6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCc1ccc(-c2cc(C)n(C[C@@H](O)CO)n2)cc1CC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4/c1-16-4-5-19(24-10-17(2)32(30-24)13-22(34)15-33)11-20(16)12-25(35)23-14-31(3)27(36)29-26(23)18-6-8-21(28)9-7-18/h4-11,14,22,26,33-34H,12-13,15H2,1-3H3,(H,29,36)/t22-,26+/m1/s1
InChIKeyBRDOSGDFGUTXES-GJZUVCINSA-N
MW492.55 g/mol
LogP3.05
Rot. Bonds8

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

(6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one (PubChem CID 58128698) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name(6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one
PubChem CID58128698
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCc1ccc(-c2cc(C)n(C[C@@H](O)CO)n2)cc1CC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O4/c1-16-4-5-19(24-10-17(2)32(30-24)13-22(34)15-33)11-20(16)12-25(35)23-14-31(3)27(36)29-26(23)18-6-8-21(28)9-7-18/h4-11,14,22,26,33-34H,12-13,15H2,1-3H3,(H,29,36)/t22-,26+/m1/s1
InChIKeyBRDOSGDFGUTXES-GJZUVCINSA-N
XLogP3.05
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one (CID 58128698) is (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one is Cc1ccc(-c2cc(C)n(C[C@@H](O)CO)n2)cc1CC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one?
The InChIKey is BRDOSGDFGUTXES-GJZUVCINSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-16-4-5-19(24-10-17(2)32(30-24)13-22(34)15-33)11-20(16)12-25(35)23-14-31(3)27(36)29-26(23)18-6-8-21(28)9-7-18/h4-11,14,22,26,33-34H,12-13,15H2,1-3H3,(H,29,36)/t22-,26+/m1/s1.
What are the key properties of (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one?
(6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one has a molecular weight of 492.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[2-[5-[1-[(2R)-2,3-dihydroxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-6-(4-fluorophenyl)-3-methyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 58128698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).