6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid

C14H21N3O3S — CID 43352965

IUPAC6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-12(14(21-3)17-10(2)16-9)13(20)15-8-6-4-5-7-11(18)19/h4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyCHVKRFWPVVRELZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.19
Rot. Bonds8

About 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid

6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid (PubChem CID 43352965) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid
PubChem CID43352965
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-12(14(21-3)17-10(2)16-9)13(20)15-8-6-4-5-7-11(18)19/h4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyCHVKRFWPVVRELZ-UHFFFAOYSA-N
XLogP2.19
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid (CID 43352965) is 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid is CSc1nc(C)nc(C)c1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid?
The InChIKey is CHVKRFWPVVRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-12(14(21-3)17-10(2)16-9)13(20)15-8-6-4-5-7-11(18)19/h4-8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid?
6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid has a molecular weight of 311.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 43352965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).