3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C11H13ClN2O2S — CID 10923706

IUPAC3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCC=C(C)C)n1
InChIInChI=1S/C11H13ClN2O2S/c1-7(2)4-5-16-10(15)9-8(12)6-13-11(14-9)17-3/h4,6H,5H2,1-3H3
InChIKeySVUJMIBUUKGOFI-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.97
Rot. Bonds4

About 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 10923706) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID10923706
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCC=C(C)C)n1
InChIInChI=1S/C11H13ClN2O2S/c1-7(2)4-5-16-10(15)9-8(12)6-13-11(14-9)17-3/h4,6H,5H2,1-3H3
InChIKeySVUJMIBUUKGOFI-UHFFFAOYSA-N
XLogP2.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
CID 725711
Ethyl 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 854805
Methyl 5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylate
CID 8122224
Ethyl 2-amino-5-methylpyrimidine-4-carboxylate
CID 91663005
Ethyl 5-chloropyrimidine-4-carboxylate
CID 21329182
Methyl 5-chloropyrimidine-4-carboxylate
CID 66910016
Methyl 2,5-dichloropyrimidine-4-carboxylate
CID 84025638
Ethyl 5-chloro-2-(methylthio)pyrimidine-4-carboxylate
CID 12595182
Propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate
CID 155822597
Dimethyl 2-(Methylthio)-4,5-pyrimidinedicarboxylate
CID 11172541
Methyl 5-chloro-2-fluoropyrimidine-4-carboxylate
CID 19868799
Methyl 2-methylsulfanyl-5-(trifluoromethyl)pyrimidine-4-carboxylate
CID 178690151

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 10923706) is 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OCC=C(C)C)n1.
What is the InChIKey of 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is SVUJMIBUUKGOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-7(2)4-5-16-10(15)9-8(12)6-13-11(14-9)17-3/h4,6H,5H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 272.76 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 10923706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).