2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one

C23H25ClF2N4OS — CID 139479539

IUPAC2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccc(F)c(F)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H25ClF2N4OS/c1-2-15-18(10-13-6-4-3-5-7-13)27-23(28-22(15)31)32-12-19-20(24)21(30-29-19)14-8-9-16(25)17(26)11-14/h8-9,11,13H,2-7,10,12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyGYGFJKYRVOOELP-UHFFFAOYSA-N
MW479.00 g/mol
LogP6.07
Rot. Bonds7

About 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one

2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479539) has the molecular formula C23H25ClF2N4OS and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479539
Molecular FormulaC23H25ClF2N4OS
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccc(F)c(F)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H25ClF2N4OS/c1-2-15-18(10-13-6-4-3-5-7-13)27-23(28-22(15)31)32-12-19-20(24)21(30-29-19)14-8-9-16(25)17(26)11-14/h8-9,11,13H,2-7,10,12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyGYGFJKYRVOOELP-UHFFFAOYSA-N
XLogP6.07
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one 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 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 139479539) is 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccc(F)c(F)c3)c2Cl)[nH]c1=O.
What is the InChIKey of 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is GYGFJKYRVOOELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4OS/c1-2-15-18(10-13-6-4-3-5-7-13)27-23(28-22(15)31)32-12-19-20(24)21(30-29-19)14-8-9-16(25)17(26)11-14/h8-9,11,13H,2-7,10,12H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 479.00 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).