4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid

C10H13F2N3O3 — CID 114214850

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCCOCC(F)F)n1
InChIInChI=1S/C10H13F2N3O3/c1-6-14-4-7(10(16)17)9(15-6)13-2-3-18-5-8(11)12/h4,8H,2-3,5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyMSAALFPUZNWGFL-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.18
Rot. Bonds7

About 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid

4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 114214850) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID114214850
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(NCCOCC(F)F)n1
InChIInChI=1S/C10H13F2N3O3/c1-6-14-4-7(10(16)17)9(15-6)13-2-3-18-5-8(11)12/h4,8H,2-3,5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyMSAALFPUZNWGFL-UHFFFAOYSA-N
XLogP1.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.18
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-(Morpholin-4-yl)pyrimidine-5-carboxylic acid
CID 3160979
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
4-Morpholino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 84019640
Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 21936133
2-Isopropylpyrimidine-5-carboxylic acid
CID 24903620
2-(Difluoromethyl)pyrimidine-5-carboxylic acid
CID 53417026
Ethyl 4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 28242342
2-(Hydroxymethyl)pyrimidine-5-carboxylic acid
CID 83814742
2-[(2-Fluoroethyl)amino]pyrimidine-5-carboxylic acid
CID 130550916
4-(Dimethylamino)-2-methylpyrimidine-5-carboxylic acid
CID 23423586
Ethyl 4-(acetylamino)-2-methyl-5-pyrimidinecarboxylate
CID 165355707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid (CID 114214850) is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(NCCOCC(F)F)n1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is MSAALFPUZNWGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-6-14-4-7(10(16)17)9(15-6)13-2-3-18-5-8(11)12/h4,8H,2-3,5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid?
4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).