lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine

C26H25ClLiN5O3-2 — CID 156898676

IUPAClithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine
SMILESO=[C-]C1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccc1Cl.[CH2-]CNC[CH2-].[Li+]
InChIInChI=1S/C22H16ClN4O3.C4H9N.Li/c23-14-6-2-1-5-13(14)20-19-16(9-12(11-28)10-17(19)29)24-21(26-20)27-22-25-15-7-3-4-8-18(15)30-22;1-3-5-4-2;/h1-8,12,20H,9-10H2,(H2,24,25,26,27);5H,1-4H2;/q-1;-2;+1
InChIKeyHXDRCCUNXAEHMV-UHFFFAOYSA-N
MW497.91 g/mol
LogP1.18
Rot. Bonds5

About lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine

lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine (PubChem CID 156898676) has the molecular formula C26H25ClLiN5O3-2 and a molecular weight of 497.91 g/mol. Its IUPAC name is lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine.

Molecular Properties

Compound Namelithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine
PubChem CID156898676
Molecular FormulaC26H25ClLiN5O3-2
Molecular Weight497.91 g/mol
Exact Mass497.18
IUPAC Namelithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine
SMILESO=[C-]C1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccc1Cl.[CH2-]CNC[CH2-].[Li+]
InChIInChI=1S/C22H16ClN4O3.C4H9N.Li/c23-14-6-2-1-5-13(14)20-19-16(9-12(11-28)10-17(19)29)24-21(26-20)27-22-25-15-7-3-4-8-18(15)30-22;1-3-5-4-2;/h1-8,12,20H,9-10H2,(H2,24,25,26,27);5H,1-4H2;/q-1;-2;+1
InChIKeyHXDRCCUNXAEHMV-UHFFFAOYSA-N
XLogP1.18
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine?
The IUPAC name of lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine (CID 156898676) is lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine.
What is the SMILES notation for lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine?
The canonical SMILES for lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine is O=[C-]C1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccc1Cl.[CH2-]CNC[CH2-].[Li+].
What is the InChIKey of lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine?
The InChIKey is HXDRCCUNXAEHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN4O3.C4H9N.Li/c23-14-6-2-1-5-13(14)20-19-16(9-12(11-28)10-17(19)29)24-21(26-20)27-22-25-15-7-3-4-8-18(15)30-22;1-3-5-4-2;/h1-8,12,20H,9-10H2,(H2,24,25,26,27);5H,1-4H2;/q-1;-2;+1.
What are the key properties of lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine?
lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine has a molecular weight of 497.91 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(oxomethyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one;N-ethylethanamine is sourced from PubChem (CID 156898676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).