ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate

C21H23N5O2 — CID 19392172

IUPACethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate
SMILESCCOC(=O)C1CCc2nc(-n3ccnc3)nc(NCc3ccccc3)c2C1
InChIInChI=1S/C21H23N5O2/c1-2-28-20(27)16-8-9-18-17(12-16)19(23-13-15-6-4-3-5-7-15)25-21(24-18)26-11-10-22-14-26/h3-7,10-11,14,16H,2,8-9,12-13H2,1H3,(H,23,24,25)
InChIKeyKGSGCRRSVKERCV-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.94
Rot. Bonds6

About ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate

ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate (PubChem CID 19392172) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate
PubChem CID19392172
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nameethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate
SMILESCCOC(=O)C1CCc2nc(-n3ccnc3)nc(NCc3ccccc3)c2C1
InChIInChI=1S/C21H23N5O2/c1-2-28-20(27)16-8-9-18-17(12-16)19(23-13-15-6-4-3-5-7-15)25-21(24-18)26-11-10-22-14-26/h3-7,10-11,14,16H,2,8-9,12-13H2,1H3,(H,23,24,25)
InChIKeyKGSGCRRSVKERCV-UHFFFAOYSA-N
XLogP2.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate (CID 19392172) is ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate is CCOC(=O)C1CCc2nc(-n3ccnc3)nc(NCc3ccccc3)c2C1.
What is the InChIKey of ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate?
The InChIKey is KGSGCRRSVKERCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-28-20(27)16-8-9-18-17(12-16)19(23-13-15-6-4-3-5-7-15)25-21(24-18)26-11-10-22-14-26/h3-7,10-11,14,16H,2,8-9,12-13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate?
ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-2-imidazol-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylate is sourced from PubChem (CID 19392172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).