1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide

C24H26BrN3O4 — CID 130351752

IUPAC1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1c(O)n(Cc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2Br)c1=O
InChIInChI=1S/C24H26BrN3O4/c1-5-26-20(29)19-21(30)27(14-15-10-12-16(13-11-15)24(2,3)4)23(32)28(22(19)31)18-9-7-6-8-17(18)25/h6-13,30H,5,14H2,1-4H3,(H,26,29)
InChIKeyVPFSTKCIHYNOJI-UHFFFAOYSA-N
MW500.39 g/mol
LogP3.56
Rot. Bonds5

About 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide

1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide (PubChem CID 130351752) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide
PubChem CID130351752
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1c(O)n(Cc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2Br)c1=O
InChIInChI=1S/C24H26BrN3O4/c1-5-26-20(29)19-21(30)27(14-15-10-12-16(13-11-15)24(2,3)4)23(32)28(22(19)31)18-9-7-6-8-17(18)25/h6-13,30H,5,14H2,1-4H3,(H,26,29)
InChIKeyVPFSTKCIHYNOJI-UHFFFAOYSA-N
XLogP3.56
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 24832001
2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831833
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
1-[(4-tert-butylphenyl)methyl]-6-hydroxy-3-(2-phenylphenyl)pyrimidine-2,4-dione
CID 91417341
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
4-[(4-tert-butylphenyl)methyl]-N-ethylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039009
N-ethyl-2-(2-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835689
2-[[4-hydroxy-1-(1-iodocyclohexyl)-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
CID 68842213
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
methyl 2-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 95917068
1-(2-bromophenyl)-N-ethyl-5-methylpyrazole-3-carboxamide
CID 165489148
2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide
CID 27832017

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide (CID 130351752) is 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide is CCNC(=O)c1c(O)n(Cc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2Br)c1=O.
What is the InChIKey of 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide?
The InChIKey is VPFSTKCIHYNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-5-26-20(29)19-21(30)27(14-15-10-12-16(13-11-15)24(2,3)4)23(32)28(22(19)31)18-9-7-6-8-17(18)25/h6-13,30H,5,14H2,1-4H3,(H,26,29).
What are the key properties of 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide?
1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide has a molecular weight of 500.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 130351752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).