methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

C12H13F2N3O2 — CID 20546630

IUPACmethyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
SMILESCOC(=O)NC1=NCC(c2cccc(F)c2F)CN1
InChIInChI=1S/C12H13F2N3O2/c1-19-12(18)17-11-15-5-7(6-16-11)8-3-2-4-9(13)10(8)14/h2-4,7H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyOTJKMIXFAVTXRZ-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.36
Rot. Bonds1

About methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (PubChem CID 20546630) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
PubChem CID20546630
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Namemethyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
SMILESCOC(=O)NC1=NCC(c2cccc(F)c2F)CN1
InChIInChI=1S/C12H13F2N3O2/c1-19-12(18)17-11-15-5-7(6-16-11)8-3-2-4-9(13)10(8)14/h2-4,7H,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyOTJKMIXFAVTXRZ-UHFFFAOYSA-N
XLogP1.36
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (CID 20546630) is methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is COC(=O)NC1=NCC(c2cccc(F)c2F)CN1.
What is the InChIKey of methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The InChIKey is OTJKMIXFAVTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-19-12(18)17-11-15-5-7(6-16-11)8-3-2-4-9(13)10(8)14/h2-4,7H,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate has a molecular weight of 269.25 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 20546630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).