4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C26H24N2O2S — CID 135446859

IUPAC4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C26H24N2O2S/c1-17(2)24-22(15-20-13-8-12-18-9-6-7-14-21(18)20)27-26(28-25(24)30)31-16-23(29)19-10-4-3-5-11-19/h3-14,17H,15-16H2,1-2H3,(H,27,28,30)
InChIKeyKBQRWGFDOQHQBI-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.61
Rot. Bonds7

About 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135446859) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135446859
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C26H24N2O2S/c1-17(2)24-22(15-20-13-8-12-18-9-6-7-14-21(18)20)27-26(28-25(24)30)31-16-23(29)19-10-4-3-5-11-19/h3-14,17H,15-16H2,1-2H3,(H,27,28,30)
InChIKeyKBQRWGFDOQHQBI-UHFFFAOYSA-N
XLogP5.61
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135446859) is 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KBQRWGFDOQHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-17(2)24-22(15-20-13-8-12-18-9-6-7-14-21(18)20)27-26(28-25(24)30)31-16-23(29)19-10-4-3-5-11-19/h3-14,17H,15-16H2,1-2H3,(H,27,28,30).
What are the key properties of 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 428.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).