5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid

C17H18ClFN2O3 — CID 135202745

IUPAC5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid
SMILESCCc1nc(C(=O)O)nc(OCCCF)c1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClFN2O3/c1-2-14-12(10-11-6-3-4-7-13(11)18)16(24-9-5-8-19)21-15(20-14)17(22)23/h3-4,6-7H,2,5,8-10H2,1H3,(H,22,23)
InChIKeySAIVCGFAYCJQTP-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.72
Rot. Bonds8

About 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid

5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid (PubChem CID 135202745) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid
PubChem CID135202745
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid
SMILESCCc1nc(C(=O)O)nc(OCCCF)c1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClFN2O3/c1-2-14-12(10-11-6-3-4-7-13(11)18)16(24-9-5-8-19)21-15(20-14)17(22)23/h3-4,6-7H,2,5,8-10H2,1H3,(H,22,23)
InChIKeySAIVCGFAYCJQTP-UHFFFAOYSA-N
XLogP3.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid (CID 135202745) is 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid is CCc1nc(C(=O)O)nc(OCCCF)c1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid?
The InChIKey is SAIVCGFAYCJQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c1-2-14-12(10-11-6-3-4-7-13(11)18)16(24-9-5-8-19)21-15(20-14)17(22)23/h3-4,6-7H,2,5,8-10H2,1H3,(H,22,23).
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid?
5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid has a molecular weight of 352.79 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-ethyl-6-(3-fluoropropoxy)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 135202745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).