2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid

C15H13N3O4 — CID 175053140

IUPAC2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)O)cn3)cc21
InChIInChI=1S/C15H13N3O4/c1-15(2)11-5-9(3-4-10(11)13(21)22-15)18-14-16-6-8(7-17-14)12(19)20/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyHCPVJUNIVQJQGO-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.32
Rot. Bonds3

About 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 175053140) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID175053140
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)O)cn3)cc21
InChIInChI=1S/C15H13N3O4/c1-15(2)11-5-9(3-4-10(11)13(21)22-15)18-14-16-6-8(7-17-14)12(19)20/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyHCPVJUNIVQJQGO-UHFFFAOYSA-N
XLogP2.32
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 142587289
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
CID 162671574
ethyl 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]pyrimidine-5-carboxylate
CID 154697872
5-[[4-amino-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 168902968
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide
CID 175919488
5-[[5-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587225
5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587264
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587290
N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 142587265

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid (CID 175053140) is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid is CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)O)cn3)cc21.
What is the InChIKey of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is HCPVJUNIVQJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-15(2)11-5-9(3-4-10(11)13(21)22-15)18-14-16-6-8(7-17-14)12(19)20/h3-7H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid?
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175053140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).