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

C23H27ClN4OS — CID 139479160

IUPAC2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H27ClN4OS/c1-2-17-18(13-15-9-5-3-6-10-15)25-23(26-22(17)29)30-14-19-20(24)21(28-27-19)16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyDNJPUKRCABQREQ-UHFFFAOYSA-N
MW443.02 g/mol
LogP5.79
Rot. Bonds7

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

2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479160) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479160
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H27ClN4OS/c1-2-17-18(13-15-9-5-3-6-10-15)25-23(26-22(17)29)30-14-19-20(24)21(28-27-19)16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyDNJPUKRCABQREQ-UHFFFAOYSA-N
XLogP5.79
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 139479160) is 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O.
What is the InChIKey of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is DNJPUKRCABQREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-2-17-18(13-15-9-5-3-6-10-15)25-23(26-22(17)29)30-14-19-20(24)21(28-27-19)16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 443.02 g/mol, XLogP of 5.79, 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-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).