2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine

C16H20Cl2N6 — CID 45038966

IUPAC2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine
SMILES[2H]C1([2H])N(c2nc(Cl)nc3c(N4C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])nc(Cl)nc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2
InChIKeyPCVJQTVUJJJSRQ-KHKAULECSA-N
MW387.41 g/mol
LogP3.71
Rot. Bonds2

About 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine

2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine (PubChem CID 45038966) has the molecular formula C16H20Cl2N6 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine.

Molecular Properties

Compound Name2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine
PubChem CID45038966
Molecular FormulaC16H20Cl2N6
Molecular Weight387.41 g/mol
Exact Mass386.24
IUPAC Name2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine
SMILES[2H]C1([2H])N(c2nc(Cl)nc3c(N4C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])nc(Cl)nc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2
InChIKeyPCVJQTVUJJJSRQ-KHKAULECSA-N
XLogP3.71
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine?
The IUPAC name of 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine (CID 45038966) is 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine.
What is the SMILES notation for 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine?
The canonical SMILES for 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine is [2H]C1([2H])N(c2nc(Cl)nc3c(N4C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])nc(Cl)nc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine?
The InChIKey is PCVJQTVUJJJSRQ-KHKAULECSA-N. The full InChI is InChI=1S/C16H20Cl2N6/c17-15-20-12-11(13(21-15)23-7-3-1-4-8-23)19-16(18)22-14(12)24-9-5-2-6-10-24/h1-10H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2.
What are the key properties of 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine?
2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine has a molecular weight of 387.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)pyrimido[5,4-d]pyrimidine is sourced from PubChem (CID 45038966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).