6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

C15H15Cl2N7 — CID 86656030

IUPAC6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Cl)nc(Nc2cn(C)cn2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl2N7/c1-9(10-3-5-11(16)6-4-10)19-14-21-13(17)22-15(23-14)20-12-7-24(2)8-18-12/h3-9H,1-2H3,(H2,19,20,21,22,23)/t9-/m0/s1
InChIKeyABEMQRDCMKWMMN-VIFPVBQESA-N
MW364.24 g/mol
LogP3.83
Rot. Bonds5

About 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 86656030) has the molecular formula C15H15Cl2N7 and a molecular weight of 364.24 g/mol. Its IUPAC name is 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID86656030
Molecular FormulaC15H15Cl2N7
Molecular Weight364.24 g/mol
Exact Mass363.08
IUPAC Name6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Cl)nc(Nc2cn(C)cn2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl2N7/c1-9(10-3-5-11(16)6-4-10)19-14-21-13(17)22-15(23-14)20-12-7-24(2)8-18-12/h3-9H,1-2H3,(H2,19,20,21,22,23)/t9-/m0/s1
InChIKeyABEMQRDCMKWMMN-VIFPVBQESA-N
XLogP3.83
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (CID 86656030) is 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is C[C@H](Nc1nc(Cl)nc(Nc2cn(C)cn2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ABEMQRDCMKWMMN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15Cl2N7/c1-9(10-3-5-11(16)6-4-10)19-14-21-13(17)22-15(23-14)20-12-7-24(2)8-18-12/h3-9H,1-2H3,(H2,19,20,21,22,23)/t9-/m0/s1.
What are the key properties of 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 364.24 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86656030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).