6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid

C12H8F2IN3O3 — CID 90440318

IUPAC6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(I)c(F)c2F)nc1C(=O)O
InChIInChI=1S/C12H8F2IN3O3/c1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-3-5(15)7(14)6(4)13/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyKDLQFXOHTMJSKV-UHFFFAOYSA-N
MW407.11 g/mol
LogP2.32
Rot. Bonds3

About 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid

6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 90440318) has the molecular formula C12H8F2IN3O3 and a molecular weight of 407.11 g/mol. Its IUPAC name is 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid
PubChem CID90440318
Molecular FormulaC12H8F2IN3O3
Molecular Weight407.11 g/mol
Exact Mass406.96
IUPAC Name6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(I)c(F)c2F)nc1C(=O)O
InChIInChI=1S/C12H8F2IN3O3/c1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-3-5(15)7(14)6(4)13/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyKDLQFXOHTMJSKV-UHFFFAOYSA-N
XLogP2.32
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 90440351
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
CID 90440305
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731
5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 86664731
methyl 6-amino-2-(2-fluoro-4-methylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90440255
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90409124
4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid
CID 71175280
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
CID 91375540
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
CID 123520014

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid (CID 90440318) is 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid is COc1c(N)nc(-c2ccc(I)c(F)c2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is KDLQFXOHTMJSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2IN3O3/c1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-3-5(15)7(14)6(4)13/h2-3H,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid?
6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 407.11 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 90440318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).