6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide

C27H33F2N5O2S — CID 59900397

IUPAC6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide
SMILESCCCCCNC(=O)CCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)c(F)c1
InChIInChI=1S/C27H33F2N5O2S/c1-2-3-6-11-32-25(35)8-5-4-7-12-34-17-22(13-21-15-30-19-31-16-21)26(36)33-27(34)37-18-20-9-10-23(28)24(29)14-20/h9-10,14-17,19H,2-8,11-13,18H2,1H3,(H,32,35)
InChIKeyITHWBGXSKUOMHA-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.06
Rot. Bonds15

About 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide

6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide (PubChem CID 59900397) has the molecular formula C27H33F2N5O2S and a molecular weight of 529.66 g/mol. Its IUPAC name is 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide.

Molecular Properties

Compound Name6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide
PubChem CID59900397
Molecular FormulaC27H33F2N5O2S
Molecular Weight529.66 g/mol
Exact Mass529.23
IUPAC Name6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide
SMILESCCCCCNC(=O)CCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)c(F)c1
InChIInChI=1S/C27H33F2N5O2S/c1-2-3-6-11-32-25(35)8-5-4-7-12-34-17-22(13-21-15-30-19-31-16-21)26(36)33-27(34)37-18-20-9-10-23(28)24(29)14-20/h9-10,14-17,19H,2-8,11-13,18H2,1H3,(H,32,35)
InChIKeyITHWBGXSKUOMHA-UHFFFAOYSA-N
XLogP5.06
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide
CID 18470395
N-[2-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]ethyl]acetamide
CID 18470548
4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
CID 23395747
N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide
CID 18470446
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 5144503
2-(1-methylpyrazol-4-yl)-N-nonylacetamide
CID 60616599
N-[(5-bromo-2-fluorophenyl)methyl]nonanamide
CID 65427676
N-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395766
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide?
The IUPAC name of 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide (CID 59900397) is 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide.
What is the SMILES notation for 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide?
The canonical SMILES for 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide is CCCCCNC(=O)CCCCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)c(F)c1.
What is the InChIKey of 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide?
The InChIKey is ITHWBGXSKUOMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2S/c1-2-3-6-11-32-25(35)8-5-4-7-12-34-17-22(13-21-15-30-19-31-16-21)26(36)33-27(34)37-18-20-9-10-23(28)24(29)14-20/h9-10,14-17,19H,2-8,11-13,18H2,1H3,(H,32,35).
What are the key properties of 6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide?
6-[2-[(3,4-difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide has a molecular weight of 529.66 g/mol, XLogP of 5.06, 15 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]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-pentylhexanamide is sourced from PubChem (CID 59900397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).