4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one

C24H30N4O2S — CID 139479561

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H30N4O2S/c1-15(2)22-21(12-16-6-4-3-5-7-16)25-24(26-23(22)30)31-14-18-13-20(28-27-18)17-8-10-19(29)11-9-17/h8-11,13,15-16,29H,3-7,12,14H2,1-2H3,(H,27,28)(H,25,26,30)
InChIKeyKMBFVQAHHJAFSZ-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.40
Rot. Bonds7

About 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 139479561) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID139479561
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H30N4O2S/c1-15(2)22-21(12-16-6-4-3-5-7-16)25-24(26-23(22)30)31-14-18-13-20(28-27-18)17-8-10-19(29)11-9-17/h8-11,13,15-16,29H,3-7,12,14H2,1-2H3,(H,27,28)(H,25,26,30)
InChIKeyKMBFVQAHHJAFSZ-UHFFFAOYSA-N
XLogP5.40
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (CID 139479561) is 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KMBFVQAHHJAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15(2)22-21(12-16-6-4-3-5-7-16)25-24(26-23(22)30)31-14-18-13-20(28-27-18)17-8-10-19(29)11-9-17/h8-11,13,15-16,29H,3-7,12,14H2,1-2H3,(H,27,28)(H,25,26,30).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 438.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).