N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine

C18H16F2N4O2S — CID 126782612

IUPACN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine
SMILESO=S1(=O)CCCN1c1cccc(CNc2ncnc3cc(F)c(F)cc23)c1
InChIInChI=1S/C18H16F2N4O2S/c19-15-8-14-17(9-16(15)20)22-11-23-18(14)21-10-12-3-1-4-13(7-12)24-5-2-6-27(24,25)26/h1,3-4,7-9,11H,2,5-6,10H2,(H,21,22,23)
InChIKeyGERAWAWLKRGERN-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.06
Rot. Bonds4

About N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine

N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine (PubChem CID 126782612) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine
PubChem CID126782612
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine
SMILESO=S1(=O)CCCN1c1cccc(CNc2ncnc3cc(F)c(F)cc23)c1
InChIInChI=1S/C18H16F2N4O2S/c19-15-8-14-17(9-16(15)20)22-11-23-18(14)21-10-12-3-1-4-13(7-12)24-5-2-6-27(24,25)26/h1,3-4,7-9,11H,2,5-6,10H2,(H,21,22,23)
InChIKeyGERAWAWLKRGERN-UHFFFAOYSA-N
XLogP3.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine?
The IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine (CID 126782612) is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine?
The canonical SMILES for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine is O=S1(=O)CCCN1c1cccc(CNc2ncnc3cc(F)c(F)cc23)c1.
What is the InChIKey of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine?
The InChIKey is GERAWAWLKRGERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c19-15-8-14-17(9-16(15)20)22-11-23-18(14)21-10-12-3-1-4-13(7-12)24-5-2-6-27(24,25)26/h1,3-4,7-9,11H,2,5-6,10H2,(H,21,22,23).
What are the key properties of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine?
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine has a molecular weight of 390.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-6,7-difluoroquinazolin-4-amine is sourced from PubChem (CID 126782612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).