(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid

C26H29BrN4O4 — CID 126340949

IUPAC(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
SMILESC[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O
InChIInChI=1S/C26H29BrN4O4/c1-16(26(33)34)35-23-14-20(30(2)3)11-9-18(23)15-28-31-24(17-7-5-4-6-8-17)29-22-12-10-19(27)13-21(22)25(31)32/h9-17H,4-8H2,1-3H3,(H,33,34)/t16-/m0/s1
InChIKeyNEXDATIVVZXPBK-INIZCTEOSA-N
MW541.45 g/mol
LogP5.01
Rot. Bonds7

About (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid

(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid (PubChem CID 126340949) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
PubChem CID126340949
Molecular FormulaC26H29BrN4O4
Molecular Weight541.45 g/mol
Exact Mass540.14
IUPAC Name(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
SMILESC[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O
InChIInChI=1S/C26H29BrN4O4/c1-16(26(33)34)35-23-14-20(30(2)3)11-9-18(23)15-28-31-24(17-7-5-4-6-8-17)29-22-12-10-19(27)13-21(22)25(31)32/h9-17H,4-8H2,1-3H3,(H,33,34)/t16-/m0/s1
InChIKeyNEXDATIVVZXPBK-INIZCTEOSA-N
XLogP5.01
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126299043
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126315810
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126326149
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126340518
3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126318159
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126321654
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid (CID 126340949) is (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid is C[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?
The InChIKey is NEXDATIVVZXPBK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-16(26(33)34)35-23-14-20(30(2)3)11-9-18(23)15-28-31-24(17-7-5-4-6-8-17)29-22-12-10-19(27)13-21(22)25(31)32/h9-17H,4-8H2,1-3H3,(H,33,34)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?
(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid has a molecular weight of 541.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid is sourced from PubChem (CID 126340949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).