4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine

C21H23Cl2N3 — CID 56698067

IUPAC4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C21H23Cl2N3/c1-12-17(18(23)26-19(24)25-12)21-9-13-6-14(10-21)8-20(7-13,11-21)15-2-4-16(22)5-3-15/h2-5,13-14H,6-11H2,1H3,(H2,24,25,26)
InChIKeyXKNGVDCARKOADS-UHFFFAOYSA-N
MW388.34 g/mol
LogP5.46
Rot. Bonds2

About 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine

4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine (PubChem CID 56698067) has the molecular formula C21H23Cl2N3 and a molecular weight of 388.34 g/mol. Its IUPAC name is 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine
PubChem CID56698067
Molecular FormulaC21H23Cl2N3
Molecular Weight388.34 g/mol
Exact Mass387.13
IUPAC Name4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C21H23Cl2N3/c1-12-17(18(23)26-19(24)25-12)21-9-13-6-14(10-21)8-20(7-13,11-21)15-2-4-16(22)5-3-15/h2-5,13-14H,6-11H2,1H3,(H2,24,25,26)
InChIKeyXKNGVDCARKOADS-UHFFFAOYSA-N
XLogP5.46
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine (CID 56698067) is 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine is Cc1nc(N)nc(Cl)c1C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.
What is the InChIKey of 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine?
The InChIKey is XKNGVDCARKOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3/c1-12-17(18(23)26-19(24)25-12)21-9-13-6-14(10-21)8-20(7-13,11-21)15-2-4-16(22)5-3-15/h2-5,13-14H,6-11H2,1H3,(H2,24,25,26).
What are the key properties of 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine?
4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine has a molecular weight of 388.34 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(4-chlorophenyl)-1-adamantyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 56698067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).