(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C19H22N2O4 — CID 9008363

IUPAC(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1cc(O)c(O)c(OC)c1
InChIInChI=1S/C19H22N2O4/c1-4-11(2)21-18(12-9-15(22)17(23)16(10-12)25-3)20-14-8-6-5-7-13(14)19(21)24/h5-11,18,20,22-23H,4H2,1-3H3/t11-,18-/m1/s1
InChIKeyLZTPYLSDWCGJTF-ADLMAVQZSA-N
MW342.40 g/mol
LogP3.47
Rot. Bonds4

About (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9008363) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9008363
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1cc(O)c(O)c(OC)c1
InChIInChI=1S/C19H22N2O4/c1-4-11(2)21-18(12-9-15(22)17(23)16(10-12)25-3)20-14-8-6-5-7-13(14)19(21)24/h5-11,18,20,22-23H,4H2,1-3H3/t11-,18-/m1/s1
InChIKeyLZTPYLSDWCGJTF-ADLMAVQZSA-N
XLogP3.47
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008204
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008449
(2S)-3-[(2S)-butan-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008003
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008320
2-[4-[(2R)-3-[(2S)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetic acid
CID 9008372
(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007949
(2R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 32608981
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613480

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9008363) is (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one is CC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1cc(O)c(O)c(OC)c1.
What is the InChIKey of (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is LZTPYLSDWCGJTF-ADLMAVQZSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-11(2)21-18(12-9-15(22)17(23)16(10-12)25-3)20-14-8-6-5-7-13(14)19(21)24/h5-11,18,20,22-23H,4H2,1-3H3/t11-,18-/m1/s1.
What are the key properties of (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 342.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).