1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane

C28H36N12 — CID 118536927

IUPAC1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cc(CN2CCN(Cc3ccncn3)CCN(Cc3ccncn3)CCN(Cc3ccncn3)CC2)ncn1
InChIInChI=1S/C28H36N12/c1-5-29-21-33-25(1)17-37-9-11-38(18-26-2-6-30-22-34-26)13-15-40(20-28-4-8-32-24-36-28)16-14-39(12-10-37)19-27-3-7-31-23-35-27/h1-8,21-24H,9-20H2
InChIKeyFHOIBHNPMZWRDQ-UHFFFAOYSA-N
MW540.68 g/mol
LogP1.17
Rot. Bonds8

About 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 118536927) has the molecular formula C28H36N12 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID118536927
Molecular FormulaC28H36N12
Molecular Weight540.68 g/mol
Exact Mass540.32
IUPAC Name1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cc(CN2CCN(Cc3ccncn3)CCN(Cc3ccncn3)CCN(Cc3ccncn3)CC2)ncn1
InChIInChI=1S/C28H36N12/c1-5-29-21-33-25(1)17-37-9-11-38(18-26-2-6-30-22-34-26)13-15-40(20-28-4-8-32-24-36-28)16-14-39(12-10-37)19-27-3-7-31-23-35-27/h1-8,21-24H,9-20H2
InChIKeyFHOIBHNPMZWRDQ-UHFFFAOYSA-N
XLogP1.17
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane 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 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 118536927) is 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane is c1cc(CN2CCN(Cc3ccncn3)CCN(Cc3ccncn3)CCN(Cc3ccncn3)CC2)ncn1.
What is the InChIKey of 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is FHOIBHNPMZWRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N12/c1-5-29-21-33-25(1)17-37-9-11-38(18-26-2-6-30-22-34-26)13-15-40(20-28-4-8-32-24-36-28)16-14-39(12-10-37)19-27-3-7-31-23-35-27/h1-8,21-24H,9-20H2.
What are the key properties of 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 540.68 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(pyrimidin-4-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 118536927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).