6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine

C9H12ClN3 — CID 16640813

IUPAC6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine
SMILESCC1NCc2cc(Cl)cc(N)c2N1
InChIInChI=1S/C9H12ClN3/c1-5-12-4-6-2-7(10)3-8(11)9(6)13-5/h2-3,5,12-13H,4,11H2,1H3
InChIKeyXKJJDTHOGJFGNA-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.78
Rot. Bonds

About 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine

6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine (PubChem CID 16640813) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine.

Molecular Properties

Compound Name6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine
PubChem CID16640813
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine
SMILESCC1NCc2cc(Cl)cc(N)c2N1
InChIInChI=1S/C9H12ClN3/c1-5-12-4-6-2-7(10)3-8(11)9(6)13-5/h2-3,5,12-13H,4,11H2,1H3
InChIKeyXKJJDTHOGJFGNA-UHFFFAOYSA-N
XLogP1.78
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine?
The IUPAC name of 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine (CID 16640813) is 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine.
What is the SMILES notation for 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine?
The canonical SMILES for 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine is CC1NCc2cc(Cl)cc(N)c2N1.
What is the InChIKey of 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine?
The InChIKey is XKJJDTHOGJFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-5-12-4-6-2-7(10)3-8(11)9(6)13-5/h2-3,5,12-13H,4,11H2,1H3.
What are the key properties of 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine?
6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine has a molecular weight of 197.67 g/mol, XLogP of 1.78, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1,2,3,4-tetrahydroquinazolin-8-amine is sourced from PubChem (CID 16640813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).