2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine

C17H22Cl2N2 — CID 63612335

IUPAC2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)nc(C23CC4CC(CC(C4)C2)C3)nc1Cl
InChIInChI=1S/C17H22Cl2N2/c1-9(2)13-14(18)20-16(21-15(13)19)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12H,3-8H2,1-2H3
InChIKeyBHOAMZYNRHIZPP-UHFFFAOYSA-N
MW325.28 g/mol
LogP5.37
Rot. Bonds2

About 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine

2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine (PubChem CID 63612335) has the molecular formula C17H22Cl2N2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine
PubChem CID63612335
Molecular FormulaC17H22Cl2N2
Molecular Weight325.28 g/mol
Exact Mass324.12
IUPAC Name2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)nc(C23CC4CC(CC(C4)C2)C3)nc1Cl
InChIInChI=1S/C17H22Cl2N2/c1-9(2)13-14(18)20-16(21-15(13)19)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12H,3-8H2,1-2H3
InChIKeyBHOAMZYNRHIZPP-UHFFFAOYSA-N
XLogP5.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine?
The IUPAC name of 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine (CID 63612335) is 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine.
What is the SMILES notation for 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine?
The canonical SMILES for 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine is CC(C)c1c(Cl)nc(C23CC4CC(CC(C4)C2)C3)nc1Cl.
What is the InChIKey of 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine?
The InChIKey is BHOAMZYNRHIZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2/c1-9(2)13-14(18)20-16(21-15(13)19)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine?
2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine has a molecular weight of 325.28 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine is sourced from PubChem (CID 63612335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).