3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid

C16H15Cl2N3O3 — CID 120533063

IUPAC3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCc1ncc(C(=O)NC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)c(C)n1
InChIInChI=1S/C16H15Cl2N3O3/c1-8-13(7-19-9(2)20-8)15(22)21-14(16(23)24)5-10-3-11(17)6-12(18)4-10/h3-4,6-7,14H,5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKSQRQIDCGJQIKP-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.83
Rot. Bonds5

About 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid

3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 120533063) has the molecular formula C16H15Cl2N3O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID120533063
Molecular FormulaC16H15Cl2N3O3
Molecular Weight368.22 g/mol
Exact Mass367.05
IUPAC Name3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCc1ncc(C(=O)NC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)c(C)n1
InChIInChI=1S/C16H15Cl2N3O3/c1-8-13(7-19-9(2)20-8)15(22)21-14(16(23)24)5-10-3-11(17)6-12(18)4-10/h3-4,6-7,14H,5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKSQRQIDCGJQIKP-UHFFFAOYSA-N
XLogP2.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid (CID 120533063) is 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid is Cc1ncc(C(=O)NC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)c(C)n1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is KSQRQIDCGJQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-8-13(7-19-9(2)20-8)15(22)21-14(16(23)24)5-10-3-11(17)6-12(18)4-10/h3-4,6-7,14H,5H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid?
3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 368.22 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120533063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).