6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid

C22H22F2N4O3S — CID 70132351

IUPAC6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCn1ccc(=O)nc1C(SCc1ccc(F)c(F)c1)c1cncnc1
InChIInChI=1S/C22H22F2N4O3S/c23-17-6-5-15(10-18(17)24)13-32-21(16-11-25-14-26-12-16)22-27-19(29)7-9-28(22)8-3-1-2-4-20(30)31/h5-7,9-12,14,21H,1-4,8,13H2,(H,30,31)
InChIKeyREGAOXGAGMXWOH-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.98
Rot. Bonds11

About 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid

6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid (PubChem CID 70132351) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid
PubChem CID70132351
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCn1ccc(=O)nc1C(SCc1ccc(F)c(F)c1)c1cncnc1
InChIInChI=1S/C22H22F2N4O3S/c23-17-6-5-15(10-18(17)24)13-32-21(16-11-25-14-26-12-16)22-27-19(29)7-9-28(22)8-3-1-2-4-20(30)31/h5-7,9-12,14,21H,1-4,8,13H2,(H,30,31)
InChIKeyREGAOXGAGMXWOH-UHFFFAOYSA-N
XLogP3.98
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid (CID 70132351) is 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid is O=C(O)CCCCCn1ccc(=O)nc1C(SCc1ccc(F)c(F)c1)c1cncnc1.
What is the InChIKey of 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid?
The InChIKey is REGAOXGAGMXWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c23-17-6-5-15(10-18(17)24)13-32-21(16-11-25-14-26-12-16)22-27-19(29)7-9-28(22)8-3-1-2-4-20(30)31/h5-7,9-12,14,21H,1-4,8,13H2,(H,30,31).
What are the key properties of 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid?
6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid has a molecular weight of 460.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3,4-difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid is sourced from PubChem (CID 70132351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).