methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate

C12H16ClN3O3S — CID 43423370

IUPACmethyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1nc(SC)ncc1Cl)C(C)C
InChIInChI=1S/C12H16ClN3O3S/c1-6(2)8(11(18)19-3)15-10(17)9-7(13)5-14-12(16-9)20-4/h5-6,8H,1-4H3,(H,15,17)
InChIKeyTWVUUYFJSAERHR-UHFFFAOYSA-N
MW317.80 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate

methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate (PubChem CID 43423370) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
PubChem CID43423370
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1nc(SC)ncc1Cl)C(C)C
InChIInChI=1S/C12H16ClN3O3S/c1-6(2)8(11(18)19-3)15-10(17)9-7(13)5-14-12(16-9)20-4/h5-6,8H,1-4H3,(H,15,17)
InChIKeyTWVUUYFJSAERHR-UHFFFAOYSA-N
XLogP1.78
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate (CID 43423370) is methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1nc(SC)ncc1Cl)C(C)C.
What is the InChIKey of methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate?
The InChIKey is TWVUUYFJSAERHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-6(2)8(11(18)19-3)15-10(17)9-7(13)5-14-12(16-9)20-4/h5-6,8H,1-4H3,(H,15,17).
What are the key properties of methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate has a molecular weight of 317.80 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43423370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).