1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine

C16H17ClFN3 — CID 81425046

IUPAC1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
SMILESCNCC1CCc2nc(-c3ccc(F)cc3Cl)ncc2C1
InChIInChI=1S/C16H17ClFN3/c1-19-8-10-2-5-15-11(6-10)9-20-16(21-15)13-4-3-12(18)7-14(13)17/h3-4,7,9-10,19H,2,5-6,8H2,1H3
InChIKeyONECYMHSVXIANN-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.26
Rot. Bonds3

About 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine

1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine (PubChem CID 81425046) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
PubChem CID81425046
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
SMILESCNCC1CCc2nc(-c3ccc(F)cc3Cl)ncc2C1
InChIInChI=1S/C16H17ClFN3/c1-19-8-10-2-5-15-11(6-10)9-20-16(21-15)13-4-3-12(18)7-14(13)17/h3-4,7,9-10,19H,2,5-6,8H2,1H3
InChIKeyONECYMHSVXIANN-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine (CID 81425046) is 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine is CNCC1CCc2nc(-c3ccc(F)cc3Cl)ncc2C1.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
The InChIKey is ONECYMHSVXIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c1-19-8-10-2-5-15-11(6-10)9-20-16(21-15)13-4-3-12(18)7-14(13)17/h3-4,7,9-10,19H,2,5-6,8H2,1H3.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine has a molecular weight of 305.78 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine is sourced from PubChem (CID 81425046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).