2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine

C12H22ClN5O — CID 62858486

IUPAC2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCOc1nc(Cl)nc(NC(CC(C)C)CN(C)C)n1
InChIInChI=1S/C12H22ClN5O/c1-8(2)6-9(7-18(3)4)14-11-15-10(13)16-12(17-11)19-5/h8-9H,6-7H2,1-5H3,(H,14,15,16,17)
InChIKeyIHCGJKAVYWVANV-UHFFFAOYSA-N
MW287.80 g/mol
LogP1.92
Rot. Bonds7

About 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine

2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 62858486) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID62858486
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCOc1nc(Cl)nc(NC(CC(C)C)CN(C)C)n1
InChIInChI=1S/C12H22ClN5O/c1-8(2)6-9(7-18(3)4)14-11-15-10(13)16-12(17-11)19-5/h8-9H,6-7H2,1-5H3,(H,14,15,16,17)
InChIKeyIHCGJKAVYWVANV-UHFFFAOYSA-N
XLogP1.92
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 62858486) is 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine is COc1nc(Cl)nc(NC(CC(C)C)CN(C)C)n1.
What is the InChIKey of 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is IHCGJKAVYWVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5O/c1-8(2)6-9(7-18(3)4)14-11-15-10(13)16-12(17-11)19-5/h8-9H,6-7H2,1-5H3,(H,14,15,16,17).
What are the key properties of 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 287.80 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 62858486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).