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

C20H21F2N3O5 — CID 135928956

IUPAC2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(C2CCCCC2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H21F2N3O5/c21-13-7-6-12(14(22)8-13)10-25-17(11-4-2-1-3-5-11)24-19(29)16(20(25)30)18(28)23-9-15(26)27/h6-8,11,29H,1-5,9-10H2,(H,23,28)(H,26,27)
InChIKeyYXWVASGJALOJAF-UHFFFAOYSA-N
MW421.40 g/mol
LogP2.14
Rot. Bonds6

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

2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 135928956) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID135928956
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(C2CCCCC2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H21F2N3O5/c21-13-7-6-12(14(22)8-13)10-25-17(11-4-2-1-3-5-11)24-19(29)16(20(25)30)18(28)23-9-15(26)27/h6-8,11,29H,1-5,9-10H2,(H,23,28)(H,26,27)
InChIKeyYXWVASGJALOJAF-UHFFFAOYSA-N
XLogP2.14
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid (CID 135928956) is 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)nc(C2CCCCC2)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is YXWVASGJALOJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c21-13-7-6-12(14(22)8-13)10-25-17(11-4-2-1-3-5-11)24-19(29)16(20(25)30)18(28)23-9-15(26)27/h6-8,11,29H,1-5,9-10H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 421.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclohexyl-1-[(2,4-difluorophenyl)methyl]-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 135928956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).