1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine

C20H18N6 — CID 6413750

IUPAC1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine
SMILESCc1ccc(Nc2nnc(Nc3ccc(C)cn3)c3ccccc23)nc1
InChIInChI=1S/C20H18N6/c1-13-7-9-17(21-11-13)23-19-15-5-3-4-6-16(15)20(26-25-19)24-18-10-8-14(2)12-22-18/h3-12H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyCBTJRVOLBJJBLS-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.52
Rot. Bonds4

About 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine

1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine (PubChem CID 6413750) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine
PubChem CID6413750
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine
SMILESCc1ccc(Nc2nnc(Nc3ccc(C)cn3)c3ccccc23)nc1
InChIInChI=1S/C20H18N6/c1-13-7-9-17(21-11-13)23-19-15-5-3-4-6-16(15)20(26-25-19)24-18-10-8-14(2)12-22-18/h3-12H,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeyCBTJRVOLBJJBLS-UHFFFAOYSA-N
XLogP4.52
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine (CID 6413750) is 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine is Cc1ccc(Nc2nnc(Nc3ccc(C)cn3)c3ccccc23)nc1.
What is the InChIKey of 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine?
The InChIKey is CBTJRVOLBJJBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6/c1-13-7-9-17(21-11-13)23-19-15-5-3-4-6-16(15)20(26-25-19)24-18-10-8-14(2)12-22-18/h3-12H,1-2H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine?
1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine has a molecular weight of 342.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(5-methyl-2-pyridinyl)phthalazine-1,4-diamine is sourced from PubChem (CID 6413750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).