2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid

C11H14ClN3O3 — CID 55032602

IUPAC2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1nc(C(C)C)ncc1Cl)C(=O)O
InChIInChI=1S/C11H14ClN3O3/c1-5(2)9-13-4-7(12)8(15-9)10(16)14-6(3)11(17)18/h4-6H,1-3H3,(H,14,16)(H,17,18)
InChIKeyBIAWYGSIUQBAFN-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.46
Rot. Bonds4

About 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid

2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid (PubChem CID 55032602) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
PubChem CID55032602
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1nc(C(C)C)ncc1Cl)C(=O)O
InChIInChI=1S/C11H14ClN3O3/c1-5(2)9-13-4-7(12)8(15-9)10(16)14-6(3)11(17)18/h4-6H,1-3H3,(H,14,16)(H,17,18)
InChIKeyBIAWYGSIUQBAFN-UHFFFAOYSA-N
XLogP1.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid (CID 55032602) is 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid is CC(NC(=O)c1nc(C(C)C)ncc1Cl)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid?
The InChIKey is BIAWYGSIUQBAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-5(2)9-13-4-7(12)8(15-9)10(16)14-6(3)11(17)18/h4-6H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid?
2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 55032602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).