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

C28H31FN4O4 — CID 58128637

IUPAC(6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCOC[C@H](O)Cn1nc(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)cc1C
InChIInChI=1S/C28H31FN4O4/c1-17-5-6-20(25-11-18(2)33(31-25)14-23(34)16-37-4)12-21(17)13-26(35)24-15-32(3)28(36)30-27(24)19-7-9-22(29)10-8-19/h5-12,15,23,27,34H,13-14,16H2,1-4H3,(H,30,36)/t23-,27+/m1/s1
InChIKeyVIQRGMMZLDEOJT-KCWPFWIISA-N
MW506.58 g/mol
LogP3.71
Rot. Bonds9

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

(6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one (PubChem CID 58128637) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one
PubChem CID58128637
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name(6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCOC[C@H](O)Cn1nc(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)cc1C
InChIInChI=1S/C28H31FN4O4/c1-17-5-6-20(25-11-18(2)33(31-25)14-23(34)16-37-4)12-21(17)13-26(35)24-15-32(3)28(36)30-27(24)19-7-9-22(29)10-8-19/h5-12,15,23,27,34H,13-14,16H2,1-4H3,(H,30,36)/t23-,27+/m1/s1
InChIKeyVIQRGMMZLDEOJT-KCWPFWIISA-N
XLogP3.71
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one (CID 58128637) is (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-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-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one is COC[C@H](O)Cn1nc(-c2ccc(C)c(CC(=O)C3=CN(C)C(=O)N[C@H]3c3ccc(F)cc3)c2)cc1C.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The InChIKey is VIQRGMMZLDEOJT-KCWPFWIISA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-17-5-6-20(25-11-18(2)33(31-25)14-23(34)16-37-4)12-21(17)13-26(35)24-15-32(3)28(36)30-27(24)19-7-9-22(29)10-8-19/h5-12,15,23,27,34H,13-14,16H2,1-4H3,(H,30,36)/t23-,27+/m1/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one?
(6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one has a molecular weight of 506.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-5-[2-[5-[1-[(2R)-2-hydroxy-3-methoxypropyl]-5-methylpyrazol-3-yl]-2-methylphenyl]acetyl]-3-methyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 58128637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).