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

C27H26N2O2S — CID 135446860

IUPAC2-[2-(4-methylphenyl)-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)cc1
InChIInChI=1S/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)
InChIKeyXYZGHMJTLGFEIL-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.92
Rot. Bonds7

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

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135446860) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135446860
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name2-[2-(4-methylphenyl)-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)cc1
InChIInChI=1S/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)
InChIKeyXYZGHMJTLGFEIL-UHFFFAOYSA-N
XLogP5.92
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135446860) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-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)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XYZGHMJTLGFEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 442.58 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).