6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid

C12H8ClF2N3O3 — CID 59126918

IUPAC6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2cc(F)c(Cl)cc2F)nc1C(=O)O
InChIInChI=1S/C12H8ClF2N3O3/c1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-7(15)5(13)3-6(4)14/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyLKNUVQBKRGSGQR-UHFFFAOYSA-N
MW315.66 g/mol
LogP2.36
Rot. Bonds3

About 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid

6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 59126918) has the molecular formula C12H8ClF2N3O3 and a molecular weight of 315.66 g/mol. Its IUPAC name is 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
PubChem CID59126918
Molecular FormulaC12H8ClF2N3O3
Molecular Weight315.66 g/mol
Exact Mass315.02
IUPAC Name6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2cc(F)c(Cl)cc2F)nc1C(=O)O
InChIInChI=1S/C12H8ClF2N3O3/c1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-7(15)5(13)3-6(4)14/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyLKNUVQBKRGSGQR-UHFFFAOYSA-N
XLogP2.36
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid (CID 59126918) is 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid is COc1c(N)nc(-c2cc(F)c(Cl)cc2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is LKNUVQBKRGSGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O3/c1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-7(15)5(13)3-6(4)14/h2-3H,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid?
6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 315.66 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chloro-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 59126918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).