ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate

C16H19ClN4O6S2 — CID 157385640

IUPACethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S(C)(=O)=O)nc1.CCOC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C8H9ClN2O2S.C8H10N2O4S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-14-7(11)6-4-9-8(10-5-6)15(2,12)13/h4H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyBLJXNVMSODIFJQ-UHFFFAOYSA-N
MW462.94 g/mol
LogP2.09
Rot. Bonds6

About ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate

ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate (PubChem CID 157385640) has the molecular formula C16H19ClN4O6S2 and a molecular weight of 462.94 g/mol. Its IUPAC name is ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
PubChem CID157385640
Molecular FormulaC16H19ClN4O6S2
Molecular Weight462.94 g/mol
Exact Mass462.04
IUPAC Nameethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S(C)(=O)=O)nc1.CCOC(=O)c1cnc(SC)nc1Cl
InChIInChI=1S/C8H9ClN2O2S.C8H10N2O4S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-14-7(11)6-4-9-8(10-5-6)15(2,12)13/h4H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyBLJXNVMSODIFJQ-UHFFFAOYSA-N
XLogP2.09
TPSA138.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane
CID 159718409
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
CID 18858809
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate (CID 157385640) is ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S(C)(=O)=O)nc1.CCOC(=O)c1cnc(SC)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate?
The InChIKey is BLJXNVMSODIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S.C8H10N2O4S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-14-7(11)6-4-9-8(10-5-6)15(2,12)13/h4H,3H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate?
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate has a molecular weight of 462.94 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate is sourced from PubChem (CID 157385640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).