zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane

C21H38Cl2N6Zn — CID 163506552

IUPACzinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane
SMILESC.CC(C)c1ncnc(C(C)C)c1N.C[CH-]C.C[CH-]C.Nc1c(Cl)ncnc1Cl.[Zn+2]
InChIInChI=1S/C10H17N3.C4H3Cl2N3.2C3H7.CH4.Zn/c1-6(2)9-8(11)10(7(3)4)13-5-12-9;5-3-2(7)4(6)9-1-8-3;2*1-3-2;;/h5-7H,11H2,1-4H3;1H,7H2;2*3H,1-2H3;1H4;/q;;2*-1;;+2
InChIKeyCZASNXXRJVMYGR-UHFFFAOYSA-N
MW510.87 g/mol
LogP6.77
Rot. Bonds2

About zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane

zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane (PubChem CID 163506552) has the molecular formula C21H38Cl2N6Zn and a molecular weight of 510.87 g/mol. Its IUPAC name is zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane.

Molecular Properties

Compound Namezinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane
PubChem CID163506552
Molecular FormulaC21H38Cl2N6Zn
Molecular Weight510.87 g/mol
Exact Mass508.18
IUPAC Namezinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane
SMILESC.CC(C)c1ncnc(C(C)C)c1N.C[CH-]C.C[CH-]C.Nc1c(Cl)ncnc1Cl.[Zn+2]
InChIInChI=1S/C10H17N3.C4H3Cl2N3.2C3H7.CH4.Zn/c1-6(2)9-8(11)10(7(3)4)13-5-12-9;5-3-2(7)4(6)9-1-8-3;2*1-3-2;;/h5-7H,11H2,1-4H3;1H,7H2;2*3H,1-2H3;1H4;/q;;2*-1;;+2
InChIKeyCZASNXXRJVMYGR-UHFFFAOYSA-N
XLogP6.77
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.87
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane?
The IUPAC name of zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane (CID 163506552) is zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane.
What is the SMILES notation for zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane?
The canonical SMILES for zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane is C.CC(C)c1ncnc(C(C)C)c1N.C[CH-]C.C[CH-]C.Nc1c(Cl)ncnc1Cl.[Zn+2].
What is the InChIKey of zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane?
The InChIKey is CZASNXXRJVMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3.C4H3Cl2N3.2C3H7.CH4.Zn/c1-6(2)9-8(11)10(7(3)4)13-5-12-9;5-3-2(7)4(6)9-1-8-3;2*1-3-2;;/h5-7H,11H2,1-4H3;1H,7H2;2*3H,1-2H3;1H4;/q;;2*-1;;+2.
What are the key properties of zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane?
zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane has a molecular weight of 510.87 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4,6-dichloropyrimidin-5-amine;4,6-di(propan-2-yl)pyrimidin-5-amine;methane;propane is sourced from PubChem (CID 163506552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).