2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide

C25H19Cl3N6O2 — CID 145098010

IUPAC2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C/N(/C=N/[H])c1ccc(C(=O)NC[C@@H](c2ccccc2)c2nc3c(Cl)ccc(Cl)c3c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C25H19Cl3N6O2/c26-18-8-9-19(27)22-21(18)25(36)33-23(32-22)17(14-4-2-1-3-5-14)11-31-24(35)16-7-6-15(10-20(16)28)34(12-29)13-30/h1-10,12-13,17,29-30H,11H2,(H,31,35)(H,32,33,36)/b29-12+,30-13+/t17-/m0/s1
InChIKeyVOWCWLMOVLWWPD-ZNVCIZSRSA-N
MW541.83 g/mol
LogP5.47
Rot. Bonds8

About 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide

2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide (PubChem CID 145098010) has the molecular formula C25H19Cl3N6O2 and a molecular weight of 541.83 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide
PubChem CID145098010
Molecular FormulaC25H19Cl3N6O2
Molecular Weight541.83 g/mol
Exact Mass540.06
IUPAC Name2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C/N(/C=N/[H])c1ccc(C(=O)NC[C@@H](c2ccccc2)c2nc3c(Cl)ccc(Cl)c3c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C25H19Cl3N6O2/c26-18-8-9-19(27)22-21(18)25(36)33-23(32-22)17(14-4-2-1-3-5-14)11-31-24(35)16-7-6-15(10-20(16)28)34(12-29)13-30/h1-10,12-13,17,29-30H,11H2,(H,31,35)(H,32,33,36)/b29-12+,30-13+/t17-/m0/s1
InChIKeyVOWCWLMOVLWWPD-ZNVCIZSRSA-N
XLogP5.47
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.83
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide (CID 145098010) is 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide is [H]/N=C/N(/C=N/[H])c1ccc(C(=O)NC[C@@H](c2ccccc2)c2nc3c(Cl)ccc(Cl)c3c(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide?
The InChIKey is VOWCWLMOVLWWPD-ZNVCIZSRSA-N. The full InChI is InChI=1S/C25H19Cl3N6O2/c26-18-8-9-19(27)22-21(18)25(36)33-23(32-22)17(14-4-2-1-3-5-14)11-31-24(35)16-7-6-15(10-20(16)28)34(12-29)13-30/h1-10,12-13,17,29-30H,11H2,(H,31,35)(H,32,33,36)/b29-12+,30-13+/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide?
2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide has a molecular weight of 541.83 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(dimethanimidoylamino)benzamide is sourced from PubChem (CID 145098010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).