2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C13H9F2N3O2 — CID 15958290

IUPAC2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1ccc(=O)n(Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C13H9F2N3O2/c14-10-5-9(6-11(15)7-10)8-18-12(19)1-3-17(4-2-16)13(18)20/h1,3,5-7H,4,8H2
InChIKeyJYWGCIYIKLWGIK-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.86
Rot. Bonds3

About 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 15958290) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID15958290
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1ccc(=O)n(Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C13H9F2N3O2/c14-10-5-9(6-11(15)7-10)8-18-12(19)1-3-17(4-2-16)13(18)20/h1,3,5-7H,4,8H2
InChIKeyJYWGCIYIKLWGIK-UHFFFAOYSA-N
XLogP0.86
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
CID 937941
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
1-Benzyluracil
CID 237962
1,3-Dibenzylpyrimidine-2,4-dione
CID 698951
6-Chloro-3-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2143092
1-Benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 5276659
6-Amino-1-benzyluracil
CID 250746
5-acetyl-1-benzyl-3-(4-fluorobenzyl)-2,4(1H,3H)-pyrimidinedione
CID 3814068
Stk169393
CID 319814
1-Benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2823137
1-Benzyl-5-fluoropyrimidine-2,4(1h,3h)-dione
CID 563429

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 15958290) is 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1ccc(=O)n(Cc2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is JYWGCIYIKLWGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-10-5-9(6-11(15)7-10)8-18-12(19)1-3-17(4-2-16)13(18)20/h1,3,5-7H,4,8H2.
What are the key properties of 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 277.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-difluorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 15958290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).