2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C16H21N3O2S — CID 135512436

IUPAC2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C)c2C)n1
InChIInChI=1S/C16H21N3O2S/c1-5-6-12-8-15(21)18-16(17-12)22-9-14(20)13-7-10(2)19(4)11(13)3/h7-8H,5-6,9H2,1-4H3,(H,17,18,21)
InChIKeyNNFUAMYNCLCWNV-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.65
Rot. Bonds6

About 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135512436) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135512436
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C)c2C)n1
InChIInChI=1S/C16H21N3O2S/c1-5-6-12-8-15(21)18-16(17-12)22-9-14(20)13-7-10(2)19(4)11(13)3/h7-8H,5-6,9H2,1-4H3,(H,17,18,21)
InChIKeyNNFUAMYNCLCWNV-UHFFFAOYSA-N
XLogP2.65
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415517
2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720273
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135519917
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135500341
2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135794448
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135512436) is 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C)c2C)n1.
What is the InChIKey of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is NNFUAMYNCLCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-5-6-12-8-15(21)18-16(17-12)22-9-14(20)13-7-10(2)19(4)11(13)3/h7-8H,5-6,9H2,1-4H3,(H,17,18,21).
What are the key properties of 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 319.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135512436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).