6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

C12H14Cl2N6 — CID 56654219

IUPAC6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1
InChIInChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyPWSHWERTQOCDRK-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.01
Rot. Bonds5

About 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 56654219) has the molecular formula C12H14Cl2N6 and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID56654219
Molecular FormulaC12H14Cl2N6
Molecular Weight313.19 g/mol
Exact Mass312.07
IUPAC Name6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1
InChIInChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyPWSHWERTQOCDRK-UHFFFAOYSA-N
XLogP3.01
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 56654219) is 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is CC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1.
What is the InChIKey of 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is PWSHWERTQOCDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 313.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56654219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).