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

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

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Related Compounds

2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
2-[[2-[(4-methylphenyl)methyl]-3,5-dioxo-2-azaspiro[5.5]undecane-4-carbonyl]amino]acetic acid
CID 123687265
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177025
2-[[2-cyclohexyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 143725571
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
CID 118176824
2-[[1-[(4-ethylphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176826
N-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112990904
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
CID 118176997

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).