2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

C20H21F2N3O6 — CID 59313204

IUPAC2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C20H21F2N3O6/c21-13-7-6-11(8-14(13)22)10-24-18(29)16(17(28)23-9-15(26)27)19(30)25(20(24)31)12-4-2-1-3-5-12/h6-8,12,29H,1-5,9-10H2,(H,23,28)(H,26,27)
InChIKeyVYSSESQGJUBBIL-UHFFFAOYSA-N
MW437.40 g/mol
LogP1.36
Rot. Bonds6

About 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 59313204) has the molecular formula C20H21F2N3O6 and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID59313204
Molecular FormulaC20H21F2N3O6
Molecular Weight437.40 g/mol
Exact Mass437.14
IUPAC Name2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C20H21F2N3O6/c21-13-7-6-11(8-14(13)22)10-24-18(29)16(17(28)23-9-15(26)27)19(30)25(20(24)31)12-4-2-1-3-5-12/h6-8,12,29H,1-5,9-10H2,(H,23,28)(H,26,27)
InChIKeyVYSSESQGJUBBIL-UHFFFAOYSA-N
XLogP1.36
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 59313204) is 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is VYSSESQGJUBBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O6/c21-13-7-6-11(8-14(13)22)10-24-18(29)16(17(28)23-9-15(26)27)19(30)25(20(24)31)12-4-2-1-3-5-12/h6-8,12,29H,1-5,9-10H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 437.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 59313204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).