2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium

C12H15N2Y- — CID 58596027

IUPAC2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium
SMILESCCCCC1=NC2C=CC=CC2[C-]=N1.[Y]
InChIInChI=1S/C12H15N2.Y/c1-2-3-8-12-13-9-10-6-4-5-7-11(10)14-12;/h4-7,10-11H,2-3,8H2,1H3;/q-1;
InChIKeyIPFUSSHROWNNSK-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.64
Rot. Bonds3

About 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium

2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium (PubChem CID 58596027) has the molecular formula C12H15N2Y- and a molecular weight of 276.17 g/mol. Its IUPAC name is 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium.

Molecular Properties

Compound Name2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium
PubChem CID58596027
Molecular FormulaC12H15N2Y-
Molecular Weight276.17 g/mol
Exact Mass276.03
IUPAC Name2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium
SMILESCCCCC1=NC2C=CC=CC2[C-]=N1.[Y]
InChIInChI=1S/C12H15N2.Y/c1-2-3-8-12-13-9-10-6-4-5-7-11(10)14-12;/h4-7,10-11H,2-3,8H2,1H3;/q-1;
InChIKeyIPFUSSHROWNNSK-UHFFFAOYSA-N
XLogP2.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,8a-Dihydroquinazoline
CID 20709896
2-Butyl-4a,8a-dihydroquinazoline
CID 21014293
2-Methyl-4a,8a-dihydroquinazoline
CID 70258476
N,N-dimethyl-3-(2-methylpropyl)-4a,8a-dihydroquinoxalin-2-amine
CID 91198036
(6R)-6-methyl-6,6a-dihydro-5aH-cyclopropa[b][1,8]naphthyridine
CID 121440973
2-Ethyl-4,4a-dihydroquinazoline
CID 138718106
2,4-Dimethyl-8,8a-dihydroquinazoline
CID 144483983
2-Methyl-4,4a-dihydroquinazoline
CID 147009110
2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium(3+)
CID 21014292

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium?
The IUPAC name of 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium (CID 58596027) is 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium.
What is the SMILES notation for 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium?
The canonical SMILES for 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium is CCCCC1=NC2C=CC=CC2[C-]=N1.[Y].
What is the InChIKey of 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium?
The InChIKey is IPFUSSHROWNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2.Y/c1-2-3-8-12-13-9-10-6-4-5-7-11(10)14-12;/h4-7,10-11H,2-3,8H2,1H3;/q-1;.
What are the key properties of 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium?
2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium has a molecular weight of 276.17 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4a,8a-dihydro-4H-quinazolin-4-ide;yttrium is sourced from PubChem (CID 58596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).