7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one

C24H23N7O — CID 118930316

IUPAC7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one
SMILES[H]/N=C(\c1ccc2nnn(C)c2c1)c1cc2c(cc1N)NC(=O)N([C@H](C)c1ccccc1)C2
InChIInChI=1S/C24H23N7O/c1-14(15-6-4-3-5-7-15)31-13-17-10-18(19(25)12-21(17)27-24(31)32)23(26)16-8-9-20-22(11-16)30(2)29-28-20/h3-12,14,26H,13,25H2,1-2H3,(H,27,32)/b26-23+/t14-/m1/s1
InChIKeyXRTVNMFLDWMNQU-VUOXIVFHSA-N
MW425.50 g/mol
LogP4.08
Rot. Bonds4

About 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one

7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 118930316) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one
PubChem CID118930316
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one
SMILES[H]/N=C(\c1ccc2nnn(C)c2c1)c1cc2c(cc1N)NC(=O)N([C@H](C)c1ccccc1)C2
InChIInChI=1S/C24H23N7O/c1-14(15-6-4-3-5-7-15)31-13-17-10-18(19(25)12-21(17)27-24(31)32)23(26)16-8-9-20-22(11-16)30(2)29-28-20/h3-12,14,26H,13,25H2,1-2H3,(H,27,32)/b26-23+/t14-/m1/s1
InChIKeyXRTVNMFLDWMNQU-VUOXIVFHSA-N
XLogP4.08
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one (CID 118930316) is 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one is [H]/N=C(\c1ccc2nnn(C)c2c1)c1cc2c(cc1N)NC(=O)N([C@H](C)c1ccccc1)C2.
What is the InChIKey of 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one?
The InChIKey is XRTVNMFLDWMNQU-VUOXIVFHSA-N. The full InChI is InChI=1S/C24H23N7O/c1-14(15-6-4-3-5-7-15)31-13-17-10-18(19(25)12-21(17)27-24(31)32)23(26)16-8-9-20-22(11-16)30(2)29-28-20/h3-12,14,26H,13,25H2,1-2H3,(H,27,32)/b26-23+/t14-/m1/s1.
What are the key properties of 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one?
7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 425.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(3-methylbenzotriazole-5-carboximidoyl)-3-[(1R)-1-phenylethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 118930316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).