N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine

C12H13ClFN3 — CID 89091218

IUPACN-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine
SMILESCC(C)=NN1C(Cl)=Nc2cc(F)ccc2C1C
InChIInChI=1S/C12H13ClFN3/c1-7(2)16-17-8(3)10-5-4-9(14)6-11(10)15-12(17)13/h4-6,8H,1-3H3
InChIKeyZDLPDPJAKBFXFU-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.82
Rot. Bonds1

About N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine

N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine (PubChem CID 89091218) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine.

Molecular Properties

Compound NameN-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine
PubChem CID89091218
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine
SMILESCC(C)=NN1C(Cl)=Nc2cc(F)ccc2C1C
InChIInChI=1S/C12H13ClFN3/c1-7(2)16-17-8(3)10-5-4-9(14)6-11(10)15-12(17)13/h4-6,8H,1-3H3
InChIKeyZDLPDPJAKBFXFU-UHFFFAOYSA-N
XLogP3.82
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine?
The IUPAC name of N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine (CID 89091218) is N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine.
What is the SMILES notation for N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine?
The canonical SMILES for N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine is CC(C)=NN1C(Cl)=Nc2cc(F)ccc2C1C.
What is the InChIKey of N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine?
The InChIKey is ZDLPDPJAKBFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-7(2)16-17-8(3)10-5-4-9(14)6-11(10)15-12(17)13/h4-6,8H,1-3H3.
What are the key properties of N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine?
N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine has a molecular weight of 253.71 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-7-fluoro-4-methyl-4H-quinazolin-3-yl)propan-2-imine is sourced from PubChem (CID 89091218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).