4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid

C13H19N3O3S — CID 43172445

IUPAC4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-11(12(20-4)15-9(2)14-8)13(19)16(3)7-5-6-10(17)18/h5-7H2,1-4H3,(H,17,18)
InChIKeyKFWMNZCRDGZWAX-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.75
Rot. Bonds6

About 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid

4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid (PubChem CID 43172445) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid
PubChem CID43172445
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-11(12(20-4)15-9(2)14-8)13(19)16(3)7-5-6-10(17)18/h5-7H2,1-4H3,(H,17,18)
InChIKeyKFWMNZCRDGZWAX-UHFFFAOYSA-N
XLogP1.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid (CID 43172445) is 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid is CSc1nc(C)nc(C)c1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid?
The InChIKey is KFWMNZCRDGZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-11(12(20-4)15-9(2)14-8)13(19)16(3)7-5-6-10(17)18/h5-7H2,1-4H3,(H,17,18).
What are the key properties of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid?
4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43172445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).