2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C25H21ClN2O2S — CID 135446858

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
InChIKeyDACBUCXALSQBCF-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.70
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135446858) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135446858
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
InChIKeyDACBUCXALSQBCF-UHFFFAOYSA-N
XLogP5.70
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135446858) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is CCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is DACBUCXALSQBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 448.98 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135446858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).