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

C20H21F2N3O6 — CID 24830878

IUPAC2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2cccc(F)c2F)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C20H21F2N3O6/c21-13-8-4-5-11(16(13)22)10-24-18(29)15(17(28)23-9-14(26)27)19(30)25(20(24)31)12-6-2-1-3-7-12/h4-5,8,12,29H,1-3,6-7,9-10H2,(H,23,28)(H,26,27)
InChIKeyVMSLRKOCVIITJP-UHFFFAOYSA-N
MW437.40 g/mol
LogP1.36
Rot. Bonds6

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

2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24830878) has the molecular formula C20H21F2N3O6 and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24830878
Molecular FormulaC20H21F2N3O6
Molecular Weight437.40 g/mol
Exact Mass437.14
IUPAC Name2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2cccc(F)c2F)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C20H21F2N3O6/c21-13-8-4-5-11(16(13)22)10-24-18(29)15(17(28)23-9-14(26)27)19(30)25(20(24)31)12-6-2-1-3-7-12/h4-5,8,12,29H,1-3,6-7,9-10H2,(H,23,28)(H,26,27)
InChIKeyVMSLRKOCVIITJP-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-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 24830878) is 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2cccc(F)c2F)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is VMSLRKOCVIITJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O6/c21-13-8-4-5-11(16(13)22)10-24-18(29)15(17(28)23-9-14(26)27)19(30)25(20(24)31)12-6-2-1-3-7-12/h4-5,8,12,29H,1-3,6-7,9-10H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-3-[(2,3-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-[(2,3-difluorophenyl)methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24830878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).