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

C23H26BrClN4OS — CID 139479165

IUPAC2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3cccc(Br)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H26BrClN4OS/c1-2-17-18(11-14-7-4-3-5-8-14)26-23(27-22(17)30)31-13-19-20(25)21(29-28-19)15-9-6-10-16(24)12-15/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyAPUDQJLKWLTUDC-UHFFFAOYSA-N
MW521.91 g/mol
LogP6.55
Rot. Bonds7

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

2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479165) has the molecular formula C23H26BrClN4OS and a molecular weight of 521.91 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479165
Molecular FormulaC23H26BrClN4OS
Molecular Weight521.91 g/mol
Exact Mass520.07
IUPAC Name2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3cccc(Br)c3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H26BrClN4OS/c1-2-17-18(11-14-7-4-3-5-8-14)26-23(27-22(17)30)31-13-19-20(25)21(29-28-19)15-9-6-10-16(24)12-15/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyAPUDQJLKWLTUDC-UHFFFAOYSA-N
XLogP6.55
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 139479165) is 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3cccc(Br)c3)c2Cl)[nH]c1=O.
What is the InChIKey of 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is APUDQJLKWLTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN4OS/c1-2-17-18(11-14-7-4-3-5-8-14)26-23(27-22(17)30)31-13-19-20(25)21(29-28-19)15-9-6-10-16(24)12-15/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 521.91 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-4-chloro-1H-pyrazol-5-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).