N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine

C20H19BrClF3N4 — CID 121405609

IUPACN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C)c(Cl)ccc12
InChIInChI=1S/C20H19BrClF3N4/c1-11-16(22)5-4-15-17(11)28-18(29-19(15)27-7-3-6-26-2)12-8-13(20(23,24)25)10-14(21)9-12/h4-5,8-10,26H,3,6-7H2,1-2H3,(H,27,28,29)
InChIKeyJWEIHLVYSTXNAR-UHFFFAOYSA-N
MW487.75 g/mol
LogP6.06
Rot. Bonds6

About N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine

N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine (PubChem CID 121405609) has the molecular formula C20H19BrClF3N4 and a molecular weight of 487.75 g/mol. Its IUPAC name is N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine
PubChem CID121405609
Molecular FormulaC20H19BrClF3N4
Molecular Weight487.75 g/mol
Exact Mass486.04
IUPAC NameN'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine
SMILESCNCCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C)c(Cl)ccc12
InChIInChI=1S/C20H19BrClF3N4/c1-11-16(22)5-4-15-17(11)28-18(29-19(15)27-7-3-6-26-2)12-8-13(20(23,24)25)10-14(21)9-12/h4-5,8-10,26H,3,6-7H2,1-2H3,(H,27,28,29)
InChIKeyJWEIHLVYSTXNAR-UHFFFAOYSA-N
XLogP6.06
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine (CID 121405609) is N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine is CNCCCNc1nc(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C)c(Cl)ccc12.
What is the InChIKey of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
The InChIKey is JWEIHLVYSTXNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClF3N4/c1-11-16(22)5-4-15-17(11)28-18(29-19(15)27-7-3-6-26-2)12-8-13(20(23,24)25)10-14(21)9-12/h4-5,8-10,26H,3,6-7H2,1-2H3,(H,27,28,29).
What are the key properties of N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine?
N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine has a molecular weight of 487.75 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methylquinazolin-4-yl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 121405609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).