methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate

C13H11F2N3O2 — CID 62747471

IUPACmethyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2ccncn2)c(F)cc1F
InChIInChI=1S/C13H11F2N3O2/c1-20-13(19)9-4-12(11(15)5-10(9)14)17-6-8-2-3-16-7-18-8/h2-5,7,17H,6H2,1H3
InChIKeyRPXAPTCGTWFFBC-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.15
Rot. Bonds4

About methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate

methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 62747471) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID62747471
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Namemethyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2ccncn2)c(F)cc1F
InChIInChI=1S/C13H11F2N3O2/c1-20-13(19)9-4-12(11(15)5-10(9)14)17-6-8-2-3-16-7-18-8/h2-5,7,17H,6H2,1H3
InChIKeyRPXAPTCGTWFFBC-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

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Related Compounds

methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
CID 62760608
methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
CID 55109818
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate
CID 104921633
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240729
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
2,4-difluoro-5-(pyridin-4-ylmethylamino)benzamide
CID 43673750
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
2,4-difluoro-5-(pyrazin-2-ylmethylamino)benzamide
CID 62763594

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate (CID 62747471) is methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate is COC(=O)c1cc(NCc2ccncn2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is RPXAPTCGTWFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-20-13(19)9-4-12(11(15)5-10(9)14)17-6-8-2-3-16-7-18-8/h2-5,7,17H,6H2,1H3.
What are the key properties of methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate 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 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 62747471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).