(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one

C22H29N3O2 — CID 9008021

IUPAC(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(CC)CC)cc1O
InChIInChI=1S/C22H29N3O2/c1-5-15(4)25-21(23-19-11-9-8-10-17(19)22(25)27)18-13-12-16(14-20(18)26)24(6-2)7-3/h8-15,21,23,26H,5-7H2,1-4H3/t15-,21-/m0/s1
InChIKeyFHVNEEVIWDZWJJ-BTYIYWSLSA-N
MW367.49 g/mol
LogP4.60
Rot. Bonds6

About (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9008021) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9008021
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(CC)CC)cc1O
InChIInChI=1S/C22H29N3O2/c1-5-15(4)25-21(23-19-11-9-8-10-17(19)22(25)27)18-13-12-16(14-20(18)26)24(6-2)7-3/h8-15,21,23,26H,5-7H2,1-4H3/t15-,21-/m0/s1
InChIKeyFHVNEEVIWDZWJJ-BTYIYWSLSA-N
XLogP4.60
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one (CID 9008021) is (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one is CC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(CC)CC)cc1O.
What is the InChIKey of (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is FHVNEEVIWDZWJJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-5-15(4)25-21(23-19-11-9-8-10-17(19)22(25)27)18-13-12-16(14-20(18)26)24(6-2)7-3/h8-15,21,23,26H,5-7H2,1-4H3/t15-,21-/m0/s1.
What are the key properties of (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 367.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).