2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

C20H26N2O3S — CID 135437374

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C20H26N2O3S/c1-12(2)6-8-17-13(3)21-20(22-19(17)24)26-11-16-10-15(14(4)23)7-9-18(16)25-5/h7,9-10,12H,6,8,11H2,1-5H3,(H,21,22,24)
InChIKeyBUFDMJFVKVYJFM-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.17
Rot. Bonds8

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135437374) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135437374
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(C)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C20H26N2O3S/c1-12(2)6-8-17-13(3)21-20(22-19(17)24)26-11-16-10-15(14(4)23)7-9-18(16)25-5/h7,9-10,12H,6,8,11H2,1-5H3,(H,21,22,24)
InChIKeyBUFDMJFVKVYJFM-UHFFFAOYSA-N
XLogP4.17
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135437374) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is COc1ccc(C(C)=O)cc1CSc1nc(C)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is BUFDMJFVKVYJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-12(2)6-8-17-13(3)21-20(22-19(17)24)26-11-16-10-15(14(4)23)7-9-18(16)25-5/h7,9-10,12H,6,8,11H2,1-5H3,(H,21,22,24).
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 374.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135437374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).