methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate

C13H11F2N3O2 — CID 66285457

IUPACmethyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H11F2N3O2/c1-20-13(19)12-16-5-4-11(18-12)17-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyLGJHNFNGXVUMDX-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.15
Rot. Bonds4

About methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate

methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate (PubChem CID 66285457) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
PubChem CID66285457
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Namemethyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H11F2N3O2/c1-20-13(19)12-16-5-4-11(18-12)17-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyLGJHNFNGXVUMDX-UHFFFAOYSA-N
XLogP2.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2,4-difluorophenyl)methylamino]pyridine-2-carboxylate
CID 66285458
methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 89350854
2-cyclopropyl-N-[(2,4-difluorophenyl)methyl]pyrimidin-4-amine
CID 154582588
methyl 4-[(3-ethyl-2-pyridinyl)methylamino]pyrimidine-2-carboxylate
CID 82739095
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 115424235
methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
CID 58439731
methyl 4-[(5-methylfuran-2-yl)methylamino]pyrimidine-2-carboxylate
CID 66284657
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
ethyl 6-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylate
CID 62048016
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate (CID 66285457) is methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCc2ccc(F)cc2F)n1.
What is the InChIKey of methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate?
The InChIKey is LGJHNFNGXVUMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-20-13(19)12-16-5-4-11(18-12)17-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate?
methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 66285457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).