methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate

C17H19FN4O2 — CID 133449615

IUPACmethyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2cc(NCC3CC3)ncn2)c1
InChIInChI=1S/C17H19FN4O2/c1-24-17(23)12-4-5-14(18)13(6-12)9-20-16-7-15(21-10-22-16)19-8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,20,21,22)
InChIKeyJRVUUJSSQBPUER-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.84
Rot. Bonds7

About methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate

methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate (PubChem CID 133449615) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
PubChem CID133449615
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Namemethyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2cc(NCC3CC3)ncn2)c1
InChIInChI=1S/C17H19FN4O2/c1-24-17(23)12-4-5-14(18)13(6-12)9-20-16-7-15(21-10-22-16)19-8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,20,21,22)
InChIKeyJRVUUJSSQBPUER-UHFFFAOYSA-N
XLogP2.84
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 3-[[[5-(cyclopropylcarbamoyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 167979420
methyl 4-fluoro-3-[[(5-methylquinazolin-4-yl)amino]methyl]benzoate
CID 133449673
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449651
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
CID 91649732
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 133449717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate (CID 133449615) is methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2cc(NCC3CC3)ncn2)c1.
What is the InChIKey of methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate?
The InChIKey is JRVUUJSSQBPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-24-17(23)12-4-5-14(18)13(6-12)9-20-16-7-15(21-10-22-16)19-8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,20,21,22).
What are the key properties of methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate?
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate has a molecular weight of 330.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).