[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium

C26H25N3O4V — CID 166111718

IUPAC[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(OC(C)C)nc3)cc(=[V])c2c1
InChIInChI=1S/C26H25N3O4.V/c1-15(2)32-26-27-13-19(14-28-26)23-10-9-18-11-16(3)12-21(24(18)33-23)17(4)29-22-8-6-5-7-20(22)25(30)31;/h5-8,10-15,17,29H,1-4H3,(H,30,31);
InChIKeyIQVLDQURKJXQCW-UHFFFAOYSA-N
MW494.45 g/mol
LogP5.94
Rot. Bonds7

About [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium

[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium (PubChem CID 166111718) has the molecular formula C26H25N3O4V and a molecular weight of 494.45 g/mol. Its IUPAC name is [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium.

Molecular Properties

Compound Name[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium
PubChem CID166111718
Molecular FormulaC26H25N3O4V
Molecular Weight494.45 g/mol
Exact Mass494.13
IUPAC Name[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(OC(C)C)nc3)cc(=[V])c2c1
InChIInChI=1S/C26H25N3O4.V/c1-15(2)32-26-27-13-19(14-28-26)23-10-9-18-11-16(3)12-21(24(18)33-23)17(4)29-22-8-6-5-7-20(22)25(30)31;/h5-8,10-15,17,29H,1-4H3,(H,30,31);
InChIKeyIQVLDQURKJXQCW-UHFFFAOYSA-N
XLogP5.94
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
2-[1-(6-methyl-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146863
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528

Frequently Asked Questions

What is the IUPAC name of [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium?
The IUPAC name of [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium (CID 166111718) is [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium.
What is the SMILES notation for [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium?
The canonical SMILES for [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(OC(C)C)nc3)cc(=[V])c2c1.
What is the InChIKey of [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium?
The InChIKey is IQVLDQURKJXQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4.V/c1-15(2)32-26-27-13-19(14-28-26)23-10-9-18-11-16(3)12-21(24(18)33-23)17(4)29-22-8-6-5-7-20(22)25(30)31;/h5-8,10-15,17,29H,1-4H3,(H,30,31);.
What are the key properties of [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium?
[8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium has a molecular weight of 494.45 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[1-(2-carboxyanilino)ethyl]-6-methyl-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-4-ylidene]vanadium is sourced from PubChem (CID 166111718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).