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

C24H28Cl2N4O2S — CID 139479771

IUPAC2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccc(OC)c(Cl)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C24H28Cl2N4O2S/c1-3-16-18(11-14-7-5-4-6-8-14)27-24(28-23(16)31)33-13-19-21(26)22(30-29-19)15-9-10-20(32-2)17(25)12-15/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,29,30)(H,27,28,31)
InChIKeyDRXRDCVZZOZJNP-UHFFFAOYSA-N
MW507.49 g/mol
LogP6.45
Rot. Bonds8

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

2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479771) has the molecular formula C24H28Cl2N4O2S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479771
Molecular FormulaC24H28Cl2N4O2S
Molecular Weight507.49 g/mol
Exact Mass506.13
IUPAC Name2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccc(OC)c(Cl)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C24H28Cl2N4O2S/c1-3-16-18(11-14-7-5-4-6-8-14)27-24(28-23(16)31)33-13-19-21(26)22(30-29-19)15-9-10-20(32-2)17(25)12-15/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,29,30)(H,27,28,31)
InChIKeyDRXRDCVZZOZJNP-UHFFFAOYSA-N
XLogP6.45
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 139479771) is 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccc(OC)c(Cl)c3)c2Cl)[nH]c1=O.
What is the InChIKey of 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is DRXRDCVZZOZJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2S/c1-3-16-18(11-14-7-5-4-6-8-14)27-24(28-23(16)31)33-13-19-21(26)22(30-29-19)15-9-10-20(32-2)17(25)12-15/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,29,30)(H,27,28,31).
What are the key properties of 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 507.49 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).