2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine

C23H23N5O2 — CID 166934989

IUPAC2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine
SMILESCOc1ncc(-c2cc(-c3ccn(Cc4ccc(C)cc4)c3)c(C)nn2)c(OC)n1
InChIInChI=1S/C23H23N5O2/c1-15-5-7-17(8-6-15)13-28-10-9-18(14-28)19-11-21(27-26-16(19)2)20-12-24-23(30-4)25-22(20)29-3/h5-12,14H,13H2,1-4H3
InChIKeyRGYBYGOUSPDPEW-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.08
Rot. Bonds6

About 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine

2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine (PubChem CID 166934989) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine.

Molecular Properties

Compound Name2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine
PubChem CID166934989
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine
SMILESCOc1ncc(-c2cc(-c3ccn(Cc4ccc(C)cc4)c3)c(C)nn2)c(OC)n1
InChIInChI=1S/C23H23N5O2/c1-15-5-7-17(8-6-15)13-28-10-9-18(14-28)19-11-21(27-26-16(19)2)20-12-24-23(30-4)25-22(20)29-3/h5-12,14H,13H2,1-4H3
InChIKeyRGYBYGOUSPDPEW-UHFFFAOYSA-N
XLogP4.08
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine?
The IUPAC name of 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine (CID 166934989) is 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine.
What is the SMILES notation for 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine?
The canonical SMILES for 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine is COc1ncc(-c2cc(-c3ccn(Cc4ccc(C)cc4)c3)c(C)nn2)c(OC)n1.
What is the InChIKey of 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine?
The InChIKey is RGYBYGOUSPDPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-5-7-17(8-6-15)13-28-10-9-18(14-28)19-11-21(27-26-16(19)2)20-12-24-23(30-4)25-22(20)29-3/h5-12,14H,13H2,1-4H3.
What are the key properties of 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine?
2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine has a molecular weight of 401.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]pyrimidine is sourced from PubChem (CID 166934989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).