2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C10H11ClN2O2S — CID 11010682

IUPAC2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESC=C(C)COC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C10H11ClN2O2S/c1-6(2)5-15-9(14)8-7(11)4-12-10(13-8)16-3/h4H,1,5H2,2-3H3
InChIKeyAWSNUFFCMFZCQP-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.58
Rot. Bonds4

About 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 11010682) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID11010682
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESC=C(C)COC(=O)c1nc(SC)ncc1Cl
InChIInChI=1S/C10H11ClN2O2S/c1-6(2)5-15-9(14)8-7(11)4-12-10(13-8)16-3/h4H,1,5H2,2-3H3
InChIKeyAWSNUFFCMFZCQP-UHFFFAOYSA-N
XLogP2.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 11010682) is 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is C=C(C)COC(=O)c1nc(SC)ncc1Cl.
What is the InChIKey of 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is AWSNUFFCMFZCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-6(2)5-15-9(14)8-7(11)4-12-10(13-8)16-3/h4H,1,5H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 258.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 11010682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).