2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C22H30N2O3S — CID 135798646

IUPAC2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SC(C)C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C22H30N2O3S/c1-12-9-17(25)24-20(23-12)28-13(2)18(26)14-10-15(21(3,4)5)19(27)16(11-14)22(6,7)8/h9-11,13,27H,1-8H3,(H,23,24,25)
InChIKeyYEDNFVDKRQDLBL-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.74
Rot. Bonds4

About 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135798646) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135798646
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SC(C)C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C22H30N2O3S/c1-12-9-17(25)24-20(23-12)28-13(2)18(26)14-10-15(21(3,4)5)19(27)16(11-14)22(6,7)8/h9-11,13,27H,1-8H3,(H,23,24,25)
InChIKeyYEDNFVDKRQDLBL-UHFFFAOYSA-N
XLogP4.74
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135798646) is 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SC(C)C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YEDNFVDKRQDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-12-9-17(25)24-20(23-12)28-13(2)18(26)14-10-15(21(3,4)5)19(27)16(11-14)22(6,7)8/h9-11,13,27H,1-8H3,(H,23,24,25).
What are the key properties of 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 402.56 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135798646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).