2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one

C21H25N3O3 — CID 101064428

IUPAC2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one
SMILESCC(C)(C)[C@H](O)c1nc2ccccc2c(=O)n1NC[C@H](O)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)18(26)19-23-16-12-8-7-11-15(16)20(27)24(19)22-13-17(25)14-9-5-4-6-10-14/h4-12,17-18,22,25-26H,13H2,1-3H3/t17-,18+/m0/s1
InChIKeySNKNMTWCZCAVBF-ZWKOTPCHSA-N
MW367.45 g/mol
LogP2.75
Rot. Bonds5

About 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one

2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one (PubChem CID 101064428) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one
PubChem CID101064428
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one
SMILESCC(C)(C)[C@H](O)c1nc2ccccc2c(=O)n1NC[C@H](O)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)18(26)19-23-16-12-8-7-11-15(16)20(27)24(19)22-13-17(25)14-9-5-4-6-10-14/h4-12,17-18,22,25-26H,13H2,1-3H3/t17-,18+/m0/s1
InChIKeySNKNMTWCZCAVBF-ZWKOTPCHSA-N
XLogP2.75
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one with MolForge

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Related Compounds

3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
CID 11232961
3-(dimethylamino)-2-(1-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
CID 101016156
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
CID 56641808
methyl (2R)-2-[[2-[(1S)-1-hydroxyethyl]-4-oxoquinazolin-3-yl]amino]-2-phenylpropanoate
CID 23255846
CID 164840749
CID 164840749
(2S)-2-fluoro-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylpropanamide
CID 16723151
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
N-(2-ethyl-4-oxoquinazolin-3-yl)-2-phenylbutanamide
CID 12994903
methyl (3R)-3-[[2-[(1R)-1-(2-hydroxyethoxy)ethyl]-4-oxoquinazolin-3-yl]amino]-3-phenylpropanoate
CID 101158627
N-ethyl-3,3-dimethyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]butanamide
CID 42711283
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one (CID 101064428) is 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one is CC(C)(C)[C@H](O)c1nc2ccccc2c(=O)n1NC[C@H](O)c1ccccc1.
What is the InChIKey of 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one?
The InChIKey is SNKNMTWCZCAVBF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)18(26)19-23-16-12-8-7-11-15(16)20(27)24(19)22-13-17(25)14-9-5-4-6-10-14/h4-12,17-18,22,25-26H,13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one?
2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one has a molecular weight of 367.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one is sourced from PubChem (CID 101064428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).