2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid

C30H29N3O6 — CID 24832001

IUPAC2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(-c3ccccc3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C30H29N3O6/c1-30(2,3)21-15-13-19(14-16-21)18-32-27(37)25(26(36)31-17-24(34)35)28(38)33(29(32)39)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16,37H,17-18H2,1-3H3,(H,31,36)(H,34,35)
InChIKeyKRHJJEIVBCJFRI-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.53
Rot. Bonds7

About 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid

2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24832001) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24832001
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(-c3ccccc3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C30H29N3O6/c1-30(2,3)21-15-13-19(14-16-21)18-32-27(37)25(26(36)31-17-24(34)35)28(38)33(29(32)39)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16,37H,17-18H2,1-3H3,(H,31,36)(H,34,35)
InChIKeyKRHJJEIVBCJFRI-UHFFFAOYSA-N
XLogP3.53
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid (CID 24832001) is 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid is CC(C)(C)c1ccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(-c3ccccc3-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is KRHJJEIVBCJFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-30(2,3)21-15-13-19(14-16-21)18-32-27(37)25(26(36)31-17-24(34)35)28(38)33(29(32)39)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16,37H,17-18H2,1-3H3,(H,31,36)(H,34,35).
What are the key properties of 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 527.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24832001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).