2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine

C18H17N5O3 — CID 135431138

IUPAC2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine
SMILESCC(=NC(N)=Nc1nc(C)c2ccc(C)cc2n1)c1c(O)ccoc1=O
InChIInChI=1S/C18H17N5O3/c1-9-4-5-12-10(2)21-18(22-13(12)8-9)23-17(19)20-11(3)15-14(24)6-7-26-16(15)25/h4-8,24H,1-3H3,(H2,19,21,22,23)
InChIKeySPOXWUIAMLTYIF-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.36
Rot. Bonds2

About 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine

2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine (PubChem CID 135431138) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine.

Molecular Properties

Compound Name2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine
PubChem CID135431138
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine
SMILESCC(=NC(N)=Nc1nc(C)c2ccc(C)cc2n1)c1c(O)ccoc1=O
InChIInChI=1S/C18H17N5O3/c1-9-4-5-12-10(2)21-18(22-13(12)8-9)23-17(19)20-11(3)15-14(24)6-7-26-16(15)25/h4-8,24H,1-3H3,(H2,19,21,22,23)
InChIKeySPOXWUIAMLTYIF-UHFFFAOYSA-N
XLogP2.36
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine?
The IUPAC name of 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine (CID 135431138) is 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine.
What is the SMILES notation for 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine?
The canonical SMILES for 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine is CC(=NC(N)=Nc1nc(C)c2ccc(C)cc2n1)c1c(O)ccoc1=O.
What is the InChIKey of 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine?
The InChIKey is SPOXWUIAMLTYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-9-4-5-12-10(2)21-18(22-13(12)8-9)23-17(19)20-11(3)15-14(24)6-7-26-16(15)25/h4-8,24H,1-3H3,(H2,19,21,22,23).
What are the key properties of 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine?
2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine has a molecular weight of 351.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethylquinazolin-2-yl)-1-[1-(4-hydroxy-2-oxopyran-3-yl)ethylidene]guanidine is sourced from PubChem (CID 135431138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).