ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate

C9H11F2N3O2 — CID 138991320

IUPACethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CN)nc1C(F)F
InChIInChI=1S/C9H11F2N3O2/c1-2-16-9(15)5-4-13-6(3-12)14-7(5)8(10)11/h4,8H,2-3,12H2,1H3
InChIKeyJBBYWJAOPUANBA-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.05
Rot. Bonds4

About ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate (PubChem CID 138991320) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate
PubChem CID138991320
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Nameethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CN)nc1C(F)F
InChIInChI=1S/C9H11F2N3O2/c1-2-16-9(15)5-4-13-6(3-12)14-7(5)8(10)11/h4,8H,2-3,12H2,1H3
InChIKeyJBBYWJAOPUANBA-UHFFFAOYSA-N
XLogP1.05
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 167799212
ethyl 6-(difluoromethyl)-5-hydroxy-4-methoxypyridine-3-carboxylate
CID 133103473
ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232
ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 102973247
ethyl 4-bromo-6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134674253
ethyl 3-(aminomethyl)-2-(difluoromethyl)-6-methylpyridine-4-carboxylate
CID 133098489
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674227
ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
CID 103476114
ethyl 5-(aminomethyl)-2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 133084245
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100682
ethyl 6-(aminomethyl)-5-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate (CID 138991320) is ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CN)nc1C(F)F.
What is the InChIKey of ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is JBBYWJAOPUANBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c1-2-16-9(15)5-4-13-6(3-12)14-7(5)8(10)11/h4,8H,2-3,12H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 231.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 138991320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).