N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine

C16H22ClN3 — CID 63734066

IUPACN-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(Cl)c(C)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22ClN3/c1-9-14(17)18-10(2)19-15(9)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyOMUWACGNMLWCMK-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.13
Rot. Bonds2

About N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine

N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine (PubChem CID 63734066) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine
PubChem CID63734066
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(Cl)c(C)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22ClN3/c1-9-14(17)18-10(2)19-15(9)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyOMUWACGNMLWCMK-UHFFFAOYSA-N
XLogP4.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine?
The IUPAC name of N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine (CID 63734066) is N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine?
The canonical SMILES for N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine is Cc1nc(Cl)c(C)c(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine?
The InChIKey is OMUWACGNMLWCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-9-14(17)18-10(2)19-15(9)20-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine?
N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine has a molecular weight of 291.83 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 63734066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).