(2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide

C20H18FN3O3S — CID 25499756

IUPAC(2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide
SMILESCC(=O)c1c(C)nc(-c2ccco2)nc1S[C@@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H18FN3O3S/c1-11-17(12(2)25)20(24-18(22-11)16-8-5-9-27-16)28-13(3)19(26)23-15-7-4-6-14(21)10-15/h4-10,13H,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyHIBRPIDQIQAPGL-ZDUSSCGKSA-N
MW399.45 g/mol
LogP4.51
Rot. Bonds6

About (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide

(2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide (PubChem CID 25499756) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide
PubChem CID25499756
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name(2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide
SMILESCC(=O)c1c(C)nc(-c2ccco2)nc1S[C@@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H18FN3O3S/c1-11-17(12(2)25)20(24-18(22-11)16-8-5-9-27-16)28-13(3)19(26)23-15-7-4-6-14(21)10-15/h4-10,13H,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyHIBRPIDQIQAPGL-ZDUSSCGKSA-N
XLogP4.51
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide (CID 25499756) is (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide is CC(=O)c1c(C)nc(-c2ccco2)nc1S[C@@H](C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
The InChIKey is HIBRPIDQIQAPGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-11-17(12(2)25)20(24-18(22-11)16-8-5-9-27-16)28-13(3)19(26)23-15-7-4-6-14(21)10-15/h4-10,13H,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide?
(2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide has a molecular weight of 399.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-acetyl-2-(furan-2-yl)-6-methylpyrimidin-4-yl]sulfanyl-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 25499756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).