2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid

C21H27N3O5 — CID 138747881

IUPAC2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(CN2CC(C(=O)NCC(=O)O)=C(O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-14-7-9-15(10-8-14)12-23-13-17(19(27)22-11-18(25)26)20(28)24(21(23)29)16-5-3-2-4-6-16/h7-10,16,28H,2-6,11-13H2,1H3,(H,22,27)(H,25,26)
InChIKeyMIZNKRVAQRIYHH-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.54
Rot. Bonds6

About 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid

2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 138747881) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID138747881
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(CN2CC(C(=O)NCC(=O)O)=C(O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-14-7-9-15(10-8-14)12-23-13-17(19(27)22-11-18(25)26)20(28)24(21(23)29)16-5-3-2-4-6-16/h7-10,16,28H,2-6,11-13H2,1H3,(H,22,27)(H,25,26)
InChIKeyMIZNKRVAQRIYHH-UHFFFAOYSA-N
XLogP2.54
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid (CID 138747881) is 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid is Cc1ccc(CN2CC(C(=O)NCC(=O)O)=C(O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is MIZNKRVAQRIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-7-9-15(10-8-14)12-23-13-17(19(27)22-11-18(25)26)20(28)24(21(23)29)16-5-3-2-4-6-16/h7-10,16,28H,2-6,11-13H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 401.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-6-hydroxy-3-[(4-methylphenyl)methyl]-2-oxo-4H-pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 138747881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).