4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid

C10H13F2N3O3 — CID 103151376

IUPAC4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(CCOCC(F)F)nc(N)c1C(=O)O
InChIInChI=1S/C10H13F2N3O3/c1-5-8(10(16)17)9(13)15-7(14-5)2-3-18-4-6(11)12/h6H,2-4H2,1H3,(H,16,17)(H2,13,14,15)
InChIKeyQPTNLABOZJULOJ-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.89
Rot. Bonds6

About 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid

4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid (PubChem CID 103151376) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid
PubChem CID103151376
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(CCOCC(F)F)nc(N)c1C(=O)O
InChIInChI=1S/C10H13F2N3O3/c1-5-8(10(16)17)9(13)15-7(14-5)2-3-18-4-6(11)12/h6H,2-4H2,1H3,(H,16,17)(H2,13,14,15)
InChIKeyQPTNLABOZJULOJ-UHFFFAOYSA-N
XLogP0.89
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 103150529
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxamide
CID 103151381
4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647398
4-amino-6-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647424
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
CID 103150403
4-amino-2-(cyclopropylmethyl)-6-methylpyrimidine-5-carboxylic acid
CID 116647476
1-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103150772
4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647312
ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
CID 103146501
N-[2-[2-[2-(2,2-difluoroethoxy)ethyl]-4,6-dimethylpyrimidin-5-yl]ethyl]propan-2-amine
CID 103150808
2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 103150327
4-amino-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidine-5-carboxamide
CID 103477251

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid (CID 103151376) is 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid is Cc1nc(CCOCC(F)F)nc(N)c1C(=O)O.
What is the InChIKey of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is QPTNLABOZJULOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-5-8(10(16)17)9(13)15-7(14-5)2-3-18-4-6(11)12/h6H,2-4H2,1H3,(H,16,17)(H2,13,14,15).
What are the key properties of 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid?
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 103151376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).