methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate

C10H13F2N3O3 — CID 103151373

IUPACmethyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCOCC(F)F)nc1N
InChIInChI=1S/C10H13F2N3O3/c1-17-10(16)6-4-14-8(15-9(6)13)2-3-18-5-7(11)12/h4,7H,2-3,5H2,1H3,(H2,13,14,15)
InChIKeyGXZMBRKXFBQWIL-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.67
Rot. Bonds6

About methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate

methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate (PubChem CID 103151373) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate
PubChem CID103151373
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Namemethyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCOCC(F)F)nc1N
InChIInChI=1S/C10H13F2N3O3/c1-17-10(16)6-4-14-8(15-9(6)13)2-3-18-5-7(11)12/h4,7H,2-3,5H2,1H3,(H2,13,14,15)
InChIKeyGXZMBRKXFBQWIL-UHFFFAOYSA-N
XLogP0.67
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
CID 222666
Ethyl 4-amino-2-methylpyrimidine-5-carboxylate
CID 231662
4-Amino-2-methylpyrimidine-5-carboxylic acid
CID 345536
4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 97414
Methyl pyrimidine-5-carboxylate
CID 253902
Ethyl 5-pyrimidinecarboxylate
CID 4223810
Ethyl 2,4-diaminopyrimidine-5-carboxylate
CID 222669
Ethyl 2-aminopyrimidine-5-carboxylate
CID 295889
Ethyl 4-amino-2-(aziridin-1-yl)pyrimidine-5-carboxylate
CID 248642
4-Amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 3142724
AP-1/NF-kappaB activation inhibitor 1
CID 44289488
Methyl 2-[4-amino-5-(ethoxycarbonyl)pyrimidin-2-ylthio]acetate
CID 939519

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate (CID 103151373) is methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate is COC(=O)c1cnc(CCOCC(F)F)nc1N.
What is the InChIKey of methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate?
The InChIKey is GXZMBRKXFBQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-17-10(16)6-4-14-8(15-9(6)13)2-3-18-5-7(11)12/h4,7H,2-3,5H2,1H3,(H2,13,14,15).
What are the key properties of methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate?
methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[2-(2,2-difluoroethoxy)ethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 103151373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).