2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine

C24H26ClN7O2 — CID 45139098

IUPAC2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2nc(OC(C)C)nc(N(C)c3ccc(Cl)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H26ClN7O2/c1-15(2)34-24-29-22(28-23(30-24)31(4)19-9-6-17(25)7-10-19)27-18-8-11-20(21(12-18)33-5)32-13-16(3)26-14-32/h6-15H,1-5H3,(H,27,28,29,30)
InChIKeyRBRVXGZZXGAGEX-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.33
Rot. Bonds8

About 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine

2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine (PubChem CID 45139098) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
PubChem CID45139098
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2nc(OC(C)C)nc(N(C)c3ccc(Cl)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H26ClN7O2/c1-15(2)34-24-29-22(28-23(30-24)31(4)19-9-6-17(25)7-10-19)27-18-8-11-20(21(12-18)33-5)32-13-16(3)26-14-32/h6-15H,1-5H3,(H,27,28,29,30)
InChIKeyRBRVXGZZXGAGEX-UHFFFAOYSA-N
XLogP5.33
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine (CID 45139098) is 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine is COc1cc(Nc2nc(OC(C)C)nc(N(C)c3ccc(Cl)cc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine?
The InChIKey is RBRVXGZZXGAGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-15(2)34-24-29-22(28-23(30-24)31(4)19-9-6-17(25)7-10-19)27-18-8-11-20(21(12-18)33-5)32-13-16(3)26-14-32/h6-15H,1-5H3,(H,27,28,29,30).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine has a molecular weight of 479.97 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-N-methyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 45139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).