7-chloro-5-methyl-1,3-diazepin-5-amine

C6H8ClN3 — CID 170969707

IUPAC7-chloro-5-methyl-1,3-diazepin-5-amine
SMILESCC1(N)C=NC=NC(Cl)=C1
InChIInChI=1S/C6H8ClN3/c1-6(8)2-5(7)10-4-9-3-6/h2-4H,8H2,1H3
InChIKeyBUSDKLIYRPIBER-UHFFFAOYSA-N
MW157.60 g/mol
LogP0.90
Rot. Bonds

About 7-chloro-5-methyl-1,3-diazepin-5-amine

7-chloro-5-methyl-1,3-diazepin-5-amine (PubChem CID 170969707) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 7-chloro-5-methyl-1,3-diazepin-5-amine.

Molecular Properties

Compound Name7-chloro-5-methyl-1,3-diazepin-5-amine
PubChem CID170969707
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name7-chloro-5-methyl-1,3-diazepin-5-amine
SMILESCC1(N)C=NC=NC(Cl)=C1
InChIInChI=1S/C6H8ClN3/c1-6(8)2-5(7)10-4-9-3-6/h2-4H,8H2,1H3
InChIKeyBUSDKLIYRPIBER-UHFFFAOYSA-N
XLogP0.90
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-1,3-diazepin-5-amine?
The IUPAC name of 7-chloro-5-methyl-1,3-diazepin-5-amine (CID 170969707) is 7-chloro-5-methyl-1,3-diazepin-5-amine.
What is the SMILES notation for 7-chloro-5-methyl-1,3-diazepin-5-amine?
The canonical SMILES for 7-chloro-5-methyl-1,3-diazepin-5-amine is CC1(N)C=NC=NC(Cl)=C1.
What is the InChIKey of 7-chloro-5-methyl-1,3-diazepin-5-amine?
The InChIKey is BUSDKLIYRPIBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3/c1-6(8)2-5(7)10-4-9-3-6/h2-4H,8H2,1H3.
What are the key properties of 7-chloro-5-methyl-1,3-diazepin-5-amine?
7-chloro-5-methyl-1,3-diazepin-5-amine has a molecular weight of 157.60 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-1,3-diazepin-5-amine is sourced from PubChem (CID 170969707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).