4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine

C21H25N5O3 — CID 69270387

IUPAC4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
SMILESCOc1ccc2c(N3CCCC(Cc4cncnc4)C3)nnc(OC)c2c1OC
InChIInChI=1S/C21H25N5O3/c1-27-17-7-6-16-18(19(17)28-2)21(29-3)25-24-20(16)26-8-4-5-14(12-26)9-15-10-22-13-23-11-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyMBMWYGPRTJBCIR-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.90
Rot. Bonds6

About 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine

4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine (PubChem CID 69270387) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
PubChem CID69270387
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
SMILESCOc1ccc2c(N3CCCC(Cc4cncnc4)C3)nnc(OC)c2c1OC
InChIInChI=1S/C21H25N5O3/c1-27-17-7-6-16-18(19(17)28-2)21(29-3)25-24-20(16)26-8-4-5-14(12-26)9-15-10-22-13-23-11-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyMBMWYGPRTJBCIR-UHFFFAOYSA-N
XLogP2.90
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
The IUPAC name of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine (CID 69270387) is 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine.
What is the SMILES notation for 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
The canonical SMILES for 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine is COc1ccc2c(N3CCCC(Cc4cncnc4)C3)nnc(OC)c2c1OC.
What is the InChIKey of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
The InChIKey is MBMWYGPRTJBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-27-17-7-6-16-18(19(17)28-2)21(29-3)25-24-20(16)26-8-4-5-14(12-26)9-15-10-22-13-23-11-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine has a molecular weight of 395.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine is sourced from PubChem (CID 69270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).