2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine

C16H17ClFN3 — CID 63485428

IUPAC2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCNc1nc(-c2ccc(F)c(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C16H17ClFN3/c1-2-19-16-11-5-3-4-6-14(11)20-15(21-16)10-7-8-13(18)12(17)9-10/h7-9H,2-6H2,1H3,(H,19,20,21)
InChIKeyBIUXGOQYTCEHBS-UHFFFAOYSA-N
MW305.78 g/mol
LogP4.25
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine

2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 63485428) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID63485428
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCNc1nc(-c2ccc(F)c(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C16H17ClFN3/c1-2-19-16-11-5-3-4-6-14(11)20-15(21-16)10-7-8-13(18)12(17)9-10/h7-9H,2-6H2,1H3,(H,19,20,21)
InChIKeyBIUXGOQYTCEHBS-UHFFFAOYSA-N
XLogP4.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 63485428) is 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine is CCNc1nc(-c2ccc(F)c(Cl)c2)nc2c1CCCC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is BIUXGOQYTCEHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c1-2-19-16-11-5-3-4-6-14(11)20-15(21-16)10-7-8-13(18)12(17)9-10/h7-9H,2-6H2,1H3,(H,19,20,21).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 305.78 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 63485428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).