2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one

C28H28N2O2S — CID 135446867

IUPAC2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)
InChIKeyXZWAFKYGFDWKDP-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.23
Rot. Bonds7

About 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one

2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135446867) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135446867
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)
InChIKeyXZWAFKYGFDWKDP-UHFFFAOYSA-N
XLogP6.23
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135446867) is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is Cc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XZWAFKYGFDWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 456.61 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).