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

C22H21N5O4 — CID 172721133

IUPAC4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC1NC(=O)c2ccc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIInChI=1S/C22H21N5O4/c1-12-16-9-14(7-8-15(16)20(29)24-12)25-22-23-10-17(21(30)31)19(27-22)26-18(11-28)13-5-3-2-4-6-13/h2-10,12,18,28H,11H2,1H3,(H,24,29)(H,30,31)(H2,23,25,26,27)/t12?,18-/m1/s1
InChIKeyGNILEFMTEGQVPP-VMHBGOFLSA-N
MW419.44 g/mol
LogP2.87
Rot. Bonds7

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

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid (PubChem CID 172721133) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
PubChem CID172721133
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
SMILESCC1NC(=O)c2ccc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIInChI=1S/C22H21N5O4/c1-12-16-9-14(7-8-15(16)20(29)24-12)25-22-23-10-17(21(30)31)19(27-22)26-18(11-28)13-5-3-2-4-6-13/h2-10,12,18,28H,11H2,1H3,(H,24,29)(H,30,31)(H2,23,25,26,27)/t12?,18-/m1/s1
InChIKeyGNILEFMTEGQVPP-VMHBGOFLSA-N
XLogP2.87
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid (CID 172721133) is 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid is CC1NC(=O)c2ccc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)cc21.
What is the InChIKey of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is GNILEFMTEGQVPP-VMHBGOFLSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12-16-9-14(7-8-15(16)20(29)24-12)25-22-23-10-17(21(30)31)19(27-22)26-18(11-28)13-5-3-2-4-6-13/h2-10,12,18,28H,11H2,1H3,(H,24,29)(H,30,31)(H2,23,25,26,27)/t12?,18-/m1/s1.
What are the key properties of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid?
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 172721133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).