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

C21H26N2O3 — CID 9008099

IUPAC(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2[C@H](C)CC)cc1OC
InChIInChI=1S/C21H26N2O3/c1-5-14(3)23-20(22-17-10-8-7-9-16(17)21(23)24)15-11-12-18(26-6-2)19(13-15)25-4/h7-14,20,22H,5-6H2,1-4H3/t14-,20-/m1/s1
InChIKeyXDECWIFPGXURAA-JLTOFOAXSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds6

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

(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9008099) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9008099
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2[C@H](C)CC)cc1OC
InChIInChI=1S/C21H26N2O3/c1-5-14(3)23-20(22-17-10-8-7-9-16(17)21(23)24)15-11-12-18(26-6-2)19(13-15)25-4/h7-14,20,22H,5-6H2,1-4H3/t14-,20-/m1/s1
InChIKeyXDECWIFPGXURAA-JLTOFOAXSA-N
XLogP4.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
2-[4-[(2R)-3-[(2S)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetic acid
CID 9008372
(2S)-3-[(2S)-butan-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008003
3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779922
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one
CID 9008382
(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008320
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008363
(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-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9008099) is (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one is CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2[C@H](C)CC)cc1OC.
What is the InChIKey of (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is XDECWIFPGXURAA-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-5-14(3)23-20(22-17-10-8-7-9-16(17)21(23)24)15-11-12-18(26-6-2)19(13-15)25-4/h7-14,20,22H,5-6H2,1-4H3/t14-,20-/m1/s1.
What are the key properties of (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 354.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).