(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

C18H20N2O3 — CID 9007949

IUPAC(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1O
InChIInChI=1S/C18H20N2O3/c1-3-11(2)20-17(13-8-6-10-15(21)16(13)22)19-14-9-5-4-7-12(14)18(20)23/h4-11,17,19,21-22H,3H2,1-2H3/t11-,17-/m1/s1
InChIKeyDXDGJEDPYCPTQX-PIGZYNQJSA-N
MW312.37 g/mol
LogP3.46
Rot. Bonds3

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

(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007949) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007949
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1O
InChIInChI=1S/C18H20N2O3/c1-3-11(2)20-17(13-8-6-10-15(21)16(13)22)19-14-9-5-4-7-12(14)18(20)23/h4-11,17,19,21-22H,3H2,1-2H3/t11-,17-/m1/s1
InChIKeyDXDGJEDPYCPTQX-PIGZYNQJSA-N
XLogP3.46
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one
CID 9008021
(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008449
(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008363
(2S)-3-[(2S)-butan-2-yl]-2-(2,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008097
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
(2S)-3-[(2R)-butan-2-yl]-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 9008392
(2R)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008174
(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008176
(2S)-3-[(2S)-butan-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008003
(2S)-3-[(2S)-butan-2-yl]-2-(5-methylthiophen-2-yl)-1,2-dihydroquinazolin-4-one
CID 9007964
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008204

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9007949) is (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is CC[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1O.
What is the InChIKey of (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is DXDGJEDPYCPTQX-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-11(2)20-17(13-8-6-10-15(21)16(13)22)19-14-9-5-4-7-12(14)18(20)23/h4-11,17,19,21-22H,3H2,1-2H3/t11-,17-/m1/s1.
What are the key properties of (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 312.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).