4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid

C20H23N5O4 — CID 175561343

IUPAC4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)O)c(NC(CO)C4CC4)n3)cc21
InChIInChI=1S/C20H23N5O4/c1-20(2)14-7-11(5-6-12(14)17(27)25-20)22-19-21-8-13(18(28)29)16(24-19)23-15(9-26)10-3-4-10/h5-8,10,15,26H,3-4,9H2,1-2H3,(H,25,27)(H,28,29)(H2,21,22,23,24)
InChIKeyMJMNCFUOUCJSRE-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.08
Rot. Bonds7

About 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid

4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 175561343) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID175561343
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)O)c(NC(CO)C4CC4)n3)cc21
InChIInChI=1S/C20H23N5O4/c1-20(2)14-7-11(5-6-12(14)17(27)25-20)22-19-21-8-13(18(28)29)16(24-19)23-15(9-26)10-3-4-10/h5-8,10,15,26H,3-4,9H2,1-2H3,(H,25,27)(H,28,29)(H2,21,22,23,24)
InChIKeyMJMNCFUOUCJSRE-UHFFFAOYSA-N
XLogP2.08
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 171776596
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 175561298
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888
5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one
CID 171776580
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
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
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
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
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[(1,1-dimethyl-3-oxo-2H-isoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557656
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid (CID 175561343) is 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid is CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)O)c(NC(CO)C4CC4)n3)cc21.
What is the InChIKey of 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is MJMNCFUOUCJSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(2)14-7-11(5-6-12(14)17(27)25-20)22-19-21-8-13(18(28)29)16(24-19)23-15(9-26)10-3-4-10/h5-8,10,15,26H,3-4,9H2,1-2H3,(H,25,27)(H,28,29)(H2,21,22,23,24).
What are the key properties of 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropyl-2-hydroxyethyl)amino]-2-[(3,3-dimethyl-1-oxo-2H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175561343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).