2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride

C21H18ClN5O3 — CID 167791048

IUPAC2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride
SMILESCOc1ccc2occ(/C=C/c3nc(N=C(N)N)nc4ccccc34)c(=O)c2c1.Cl
InChIInChI=1S/C21H17N5O3.ClH/c1-28-13-7-9-18-15(10-13)19(27)12(11-29-18)6-8-17-14-4-2-3-5-16(14)24-21(25-17)26-20(22)23;/h2-11H,1H3,(H4,22,23,24,25,26);1H/b8-6+;
InChIKeyJYKWALIBUMJFER-WVLIHFOGSA-N
MW423.86 g/mol
LogP3.24
Rot. Bonds4

About 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride

2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride (PubChem CID 167791048) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride
PubChem CID167791048
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride
SMILESCOc1ccc2occ(/C=C/c3nc(N=C(N)N)nc4ccccc34)c(=O)c2c1.Cl
InChIInChI=1S/C21H17N5O3.ClH/c1-28-13-7-9-18-15(10-13)19(27)12(11-29-18)6-8-17-14-4-2-3-5-16(14)24-21(25-17)26-20(22)23;/h2-11H,1H3,(H4,22,23,24,25,26);1H/b8-6+;
InChIKeyJYKWALIBUMJFER-WVLIHFOGSA-N
XLogP3.24
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
3-benzoyl-6-methoxychromen-4-one
CID 747889
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805857
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 71657405
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
3-hydroxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide
CID 155490492
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 5056371
5-[(6-methoxy-4-oxochromen-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4746431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride (CID 167791048) is 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride is COc1ccc2occ(/C=C/c3nc(N=C(N)N)nc4ccccc34)c(=O)c2c1.Cl.
What is the InChIKey of 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride?
The InChIKey is JYKWALIBUMJFER-WVLIHFOGSA-N. The full InChI is InChI=1S/C21H17N5O3.ClH/c1-28-13-7-9-18-15(10-13)19(27)12(11-29-18)6-8-17-14-4-2-3-5-16(14)24-21(25-17)26-20(22)23;/h2-11H,1H3,(H4,22,23,24,25,26);1H/b8-6+;.
What are the key properties of 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride?
2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride has a molecular weight of 423.86 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(6-methoxy-4-oxochromen-3-yl)ethenyl]quinazolin-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 167791048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).