1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine

C20H21Cl2N5O — CID 18381682

IUPAC1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C20H21Cl2N5O/c1-26-5-7-27(8-6-26)20-15-9-13(28-2)3-4-14(15)19(24-25-20)10-16-17(21)11-23-12-18(16)22/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyJIMQZJLGGJBFSV-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.68
Rot. Bonds4

About 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine

1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine (PubChem CID 18381682) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine
PubChem CID18381682
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C20H21Cl2N5O/c1-26-5-7-27(8-6-26)20-15-9-13(28-2)3-4-14(15)19(24-25-20)10-16-17(21)11-23-12-18(16)22/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyJIMQZJLGGJBFSV-UHFFFAOYSA-N
XLogP3.68
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine?
The IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine (CID 18381682) is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine.
What is the SMILES notation for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine?
The canonical SMILES for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine is COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCN(C)CC3)c2c1.
What is the InChIKey of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine?
The InChIKey is JIMQZJLGGJBFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O/c1-26-5-7-27(8-6-26)20-15-9-13(28-2)3-4-14(15)19(24-25-20)10-16-17(21)11-23-12-18(16)22/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine?
1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine has a molecular weight of 418.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-(4-methylpiperazin-1-yl)phthalazine is sourced from PubChem (CID 18381682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).