2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid

C23H22N4O5 — CID 172832888

IUPAC2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)Oc2cc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O
InChIInChI=1S/C23H22N4O5/c1-23(2)19(29)15-9-8-14(10-18(15)32-23)25-22-24-11-16(21(30)31)20(27-22)26-17(12-28)13-6-4-3-5-7-13/h3-11,17,28H,12H2,1-2H3,(H,30,31)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyVTELQMRZUVQNAR-QGZVFWFLSA-N
MW434.45 g/mol
LogP3.42
Rot. Bonds7

About 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid

2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 172832888) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
PubChem CID172832888
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)Oc2cc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O
InChIInChI=1S/C23H22N4O5/c1-23(2)19(29)15-9-8-14(10-18(15)32-23)25-22-24-11-16(21(30)31)20(27-22)26-17(12-28)13-6-4-3-5-7-13/h3-11,17,28H,12H2,1-2H3,(H,30,31)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyVTELQMRZUVQNAR-QGZVFWFLSA-N
XLogP3.42
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one
CID 172796846
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
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
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
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
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)amino]pyrimidine-5-carboxylic acid
CID 172821184
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
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
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzothiophen-3-one
CID 172858767

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid (CID 172832888) is 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid is CC1(C)Oc2cc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O.
What is the InChIKey of 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is VTELQMRZUVQNAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-23(2)19(29)15-9-8-14(10-18(15)32-23)25-22-24-11-16(21(30)31)20(27-22)26-17(12-28)13-6-4-3-5-7-13/h3-11,17,28H,12H2,1-2H3,(H,30,31)(H2,24,25,26,27)/t17-/m1/s1.
What are the key properties of 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 172832888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).