(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

C20H21N3O6 — CID 25355991

IUPAC(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C20H21N3O6/c1-28-18-9-14(16(23(26)27)10-17(18)24)19-21-15-7-3-2-6-13(15)20(25)22(19)11-12-5-4-8-29-12/h2-3,6-7,9-10,12,19,21,24H,4-5,8,11H2,1H3/t12-,19+/m0/s1
InChIKeyPIGPWDQEVKSTND-HXPMCKFVSA-N
MW399.40 g/mol
LogP3.05
Rot. Bonds5

About (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 25355991) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID25355991
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C20H21N3O6/c1-28-18-9-14(16(23(26)27)10-17(18)24)19-21-15-7-3-2-6-13(15)20(25)22(19)11-12-5-4-8-29-12/h2-3,6-7,9-10,12,19,21,24H,4-5,8,11H2,1H3/t12-,19+/m0/s1
InChIKeyPIGPWDQEVKSTND-HXPMCKFVSA-N
XLogP3.05
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40939971
2-(2-hydroxy-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 17396250
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 26638808
(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359600
3-(oxolan-2-ylmethyl)-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779750
(2R)-2-(3-fluoro-4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038506
3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735
(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827
(2R)-2-(2,4-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359987
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
2-[2-(2-methylpropoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779758
2-(2-butoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779736

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 25355991) is (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c([N+](=O)[O-])cc1O.
What is the InChIKey of (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is PIGPWDQEVKSTND-HXPMCKFVSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-18-9-14(16(23(26)27)10-17(18)24)19-21-15-7-3-2-6-13(15)20(25)22(19)11-12-5-4-8-29-12/h2-3,6-7,9-10,12,19,21,24H,4-5,8,11H2,1H3/t12-,19+/m0/s1.
What are the key properties of (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 399.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25355991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).