methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate

C10H13F2N3O3 — CID 114214746

IUPACmethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N(CCO)CC(F)F
InChIInChI=1S/C10H13F2N3O3/c1-18-10(17)7-4-13-6-14-9(7)15(2-3-16)5-8(11)12/h4,6,8,16H,2-3,5H2,1H3
InChIKeyJHFJGCJLYSFXTO-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.33
Rot. Bonds6

About methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate

methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate (PubChem CID 114214746) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate
PubChem CID114214746
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Namemethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N(CCO)CC(F)F
InChIInChI=1S/C10H13F2N3O3/c1-18-10(17)7-4-13-6-14-9(7)15(2-3-16)5-8(11)12/h4,6,8,16H,2-3,5H2,1H3
InChIKeyJHFJGCJLYSFXTO-UHFFFAOYSA-N
XLogP0.33
TPSA75.55 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 ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2-amino-2-oxoethyl)-butylamino]pyrimidine-5-carboxylate
CID 114214276
2-[2,2-difluoroethyl-(3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)amino]ethanol
CID 114203332
2-[2,2-difluoroethyl-[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]ethanol
CID 107495178
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2,2-difluoroethyl)amino]ethanol
CID 107495177
methyl 4-(N,2-dimethylanilino)pyrimidine-5-carboxylate
CID 114214335
methyl 4-[(3-methoxy-1,2-thiazol-4-yl)methyl-methylamino]pyrimidine-5-carboxylate
CID 136571606
2-[(5-amino-3-methyl-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107478248
methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate
CID 114214244
2-[(5-bromopyrimidin-4-yl)-ethylamino]ethanol
CID 66341302
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-methylpyrazin-2-one
CID 107484278
2-[(3-bromo-4-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484125
methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate (CID 114214746) is methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1N(CCO)CC(F)F.
What is the InChIKey of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate?
The InChIKey is JHFJGCJLYSFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-18-10(17)7-4-13-6-14-9(7)15(2-3-16)5-8(11)12/h4,6,8,16H,2-3,5H2,1H3.
What are the key properties of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate?
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).