N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine

C24H27F3N4O2S — CID 155520422

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)c(C)cc2n1
InChIInChI=1S/C24H27F3N4O2S/c1-13-8-22-21(12-20(13)16-4-6-34(32,33)7-5-16)23(31-15(3)30-22)29-14(2)17-9-18(24(25,26)27)11-19(28)10-17/h8-12,14,16H,4-7,28H2,1-3H3,(H,29,30,31)/t14-/m1/s1
InChIKeyWMTIFCHKSAIFQN-CQSZACIVSA-N
MW492.57 g/mol
LogP5.31
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine (PubChem CID 155520422) has the molecular formula C24H27F3N4O2S and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine
PubChem CID155520422
Molecular FormulaC24H27F3N4O2S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)c(C)cc2n1
InChIInChI=1S/C24H27F3N4O2S/c1-13-8-22-21(12-20(13)16-4-6-34(32,33)7-5-16)23(31-15(3)30-22)29-14(2)17-9-18(24(25,26)27)11-19(28)10-17/h8-12,14,16H,4-7,28H2,1-3H3,(H,29,30,31)/t14-/m1/s1
InChIKeyWMTIFCHKSAIFQN-CQSZACIVSA-N
XLogP5.31
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine (CID 155520422) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)c(C)cc2n1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine?
The InChIKey is WMTIFCHKSAIFQN-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27F3N4O2S/c1-13-8-22-21(12-20(13)16-4-6-34(32,33)7-5-16)23(31-15(3)30-22)29-14(2)17-9-18(24(25,26)27)11-19(28)10-17/h8-12,14,16H,4-7,28H2,1-3H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine has a molecular weight of 492.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylquinazolin-4-amine is sourced from PubChem (CID 155520422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).