N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine

C23H21N3OS — CID 95781519

IUPACN-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine
SMILESC[S@@](=O)C[C@@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C23H21N3OS/c1-28(27)16-21(17-10-4-2-5-11-17)25-23-19-14-8-9-15-20(19)24-22(26-23)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,25,26)/t21-,28-/m1/s1
InChIKeyPCCVNMSMHVOKTI-LYZGTLIUSA-N
MW387.51 g/mol
LogP4.83
Rot. Bonds6

About N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine

N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine (PubChem CID 95781519) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine
PubChem CID95781519
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC NameN-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine
SMILESC[S@@](=O)C[C@@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C23H21N3OS/c1-28(27)16-21(17-10-4-2-5-11-17)25-23-19-14-8-9-15-20(19)24-22(26-23)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,25,26)/t21-,28-/m1/s1
InChIKeyPCCVNMSMHVOKTI-LYZGTLIUSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine?
The IUPAC name of N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine (CID 95781519) is N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine.
What is the SMILES notation for N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine?
The canonical SMILES for N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine is C[S@@](=O)C[C@@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine?
The InChIKey is PCCVNMSMHVOKTI-LYZGTLIUSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-28(27)16-21(17-10-4-2-5-11-17)25-23-19-14-8-9-15-20(19)24-22(26-23)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,25,26)/t21-,28-/m1/s1.
What are the key properties of N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine?
N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine has a molecular weight of 387.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]-2-phenylquinazolin-4-amine is sourced from PubChem (CID 95781519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).