2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C14H15ClN2O2S — CID 136827979

IUPAC2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2c(Cl)cccc2CO)n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-4-10-7-12(19)17-14(16-10)20-13-9(8-18)5-3-6-11(13)15/h3,5-7,18H,2,4,8H2,1H3,(H,16,17,19)
InChIKeyAICMEZYWKFLDNX-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.02
Rot. Bonds5

About 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136827979) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136827979
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2c(Cl)cccc2CO)n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-4-10-7-12(19)17-14(16-10)20-13-9(8-18)5-3-6-11(13)15/h3,5-7,18H,2,4,8H2,1H3,(H,16,17,19)
InChIKeyAICMEZYWKFLDNX-UHFFFAOYSA-N
XLogP3.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-[2-fluoro-6-(methylaminomethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730596
3-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 136985211
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
2-[2-fluoro-6-(1-hydroxyethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136668293
4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 136822019
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-[[3-(ethylaminomethyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136835807
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136729336
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136827979) is 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2c(Cl)cccc2CO)n1.
What is the InChIKey of 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is AICMEZYWKFLDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-2-4-10-7-12(19)17-14(16-10)20-13-9(8-18)5-3-6-11(13)15/h3,5-7,18H,2,4,8H2,1H3,(H,16,17,19).
What are the key properties of 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 310.81 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).