methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate

C14H15F2N3O2 — CID 97325347

IUPACmethyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)c1ncnc2cc(F)c(F)cc12
InChIInChI=1S/C14H15F2N3O2/c1-8(14(20)21-3)6-19(2)13-9-4-10(15)11(16)5-12(9)17-7-18-13/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyVLMMUBPXOBYUHW-QMMMGPOBSA-N
MW295.29 g/mol
LogP2.15
Rot. Bonds4

About methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate

methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate (PubChem CID 97325347) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate
PubChem CID97325347
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)c1ncnc2cc(F)c(F)cc12
InChIInChI=1S/C14H15F2N3O2/c1-8(14(20)21-3)6-19(2)13-9-4-10(15)11(16)5-12(9)17-7-18-13/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyVLMMUBPXOBYUHW-QMMMGPOBSA-N
XLogP2.15
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate (CID 97325347) is methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C)c1ncnc2cc(F)c(F)cc12.
What is the InChIKey of methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate?
The InChIKey is VLMMUBPXOBYUHW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-8(14(20)21-3)6-19(2)13-9-4-10(15)11(16)5-12(9)17-7-18-13/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate?
methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate has a molecular weight of 295.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 97325347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).