4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone

C24H19ClF2N4O2S2 — CID 158802288

IUPAC4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone
SMILESCSc1nccc(C(=O)c2ccccc2F)n1.CSc1nccc(Cl)n1.O=Cc1ccccc1F
InChIInChI=1S/C12H9FN2OS.C7H5FO.C5H5ClN2S/c1-17-12-14-7-6-10(15-12)11(16)8-4-2-3-5-9(8)13;8-7-4-2-1-3-6(7)5-9;1-9-5-7-3-2-4(6)8-5/h2-7H,1H3;1-5H;2-3H,1H3
InChIKeyITQGFTTVMKJNIG-UHFFFAOYSA-N
MW533.03 g/mol
LogP6.06
Rot. Bonds5

About 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone

4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone (PubChem CID 158802288) has the molecular formula C24H19ClF2N4O2S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone
PubChem CID158802288
Molecular FormulaC24H19ClF2N4O2S2
Molecular Weight533.03 g/mol
Exact Mass532.06
IUPAC Name4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone
SMILESCSc1nccc(C(=O)c2ccccc2F)n1.CSc1nccc(Cl)n1.O=Cc1ccccc1F
InChIInChI=1S/C12H9FN2OS.C7H5FO.C5H5ClN2S/c1-17-12-14-7-6-10(15-12)11(16)8-4-2-3-5-9(8)13;8-7-4-2-1-3-6(7)5-9;1-9-5-7-3-2-4(6)8-5/h2-7H,1H3;1-5H;2-3H,1H3
InChIKeyITQGFTTVMKJNIG-UHFFFAOYSA-N
XLogP6.06
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone
CID 134202275
potassium 2-methylsulfanylpyrimidine-4-carboxylate
CID 24820258
(3-amino-6-chloro-2-pyridinyl)-(2-fluorophenyl)methanone
CID 20520026
N-methyl-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 59120458
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
4-chloro-2-methylsulfanylpyrimidine;palladium;trimethyl-(2-methylsulfanylpyrimidin-4-yl)stannane;trimethyl-(2-methylsulfonylpyrimidin-4-yl)stannane;tetrakis(triphenylphosphane)
CID 160942915
1,1-dimethoxyethane;2-fluorobenzaldehyde
CID 88679380
(2,6-dichloro-5-fluoro-3-pyridinyl)-(2-fluorophenyl)methanone
CID 141317556
6-chloro-2-(2-fluorobenzoyl)pyridine-3-carbohydrazide
CID 174755860
(3-chloro-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone
CID 62502800
(6-chloro-3-nitro-2-pyridinyl)-(2-fluorophenyl)methanone
CID 21448731
(2-chloropyrimidin-4-yl) 2-fluorobenzoate
CID 154928170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone (CID 158802288) is 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone is CSc1nccc(C(=O)c2ccccc2F)n1.CSc1nccc(Cl)n1.O=Cc1ccccc1F.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone?
The InChIKey is ITQGFTTVMKJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS.C7H5FO.C5H5ClN2S/c1-17-12-14-7-6-10(15-12)11(16)8-4-2-3-5-9(8)13;8-7-4-2-1-3-6(7)5-9;1-9-5-7-3-2-4(6)8-5/h2-7H,1H3;1-5H;2-3H,1H3.
What are the key properties of 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone?
4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone has a molecular weight of 533.03 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimidine;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-methylsulfanylpyrimidin-4-yl)methanone is sourced from PubChem (CID 158802288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).