N-(1-adamantyl)-6-chloropyrimidin-4-amine

C14H18ClN3 — CID 53486071

IUPACN-(1-adamantyl)-6-chloropyrimidin-4-amine
SMILESClc1cc(NC23CC4CC(CC(C4)C2)C3)ncn1
InChIInChI=1S/C14H18ClN3/c15-12-4-13(17-8-16-12)18-14-5-9-1-10(6-14)3-11(2-9)7-14/h4,8-11H,1-3,5-7H2,(H,16,17,18)
InChIKeyLPSXOVAWXMPQAL-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.51
Rot. Bonds2

About N-(1-adamantyl)-6-chloropyrimidin-4-amine

N-(1-adamantyl)-6-chloropyrimidin-4-amine (PubChem CID 53486071) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-(1-adamantyl)-6-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-6-chloropyrimidin-4-amine
PubChem CID53486071
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-(1-adamantyl)-6-chloropyrimidin-4-amine
SMILESClc1cc(NC23CC4CC(CC(C4)C2)C3)ncn1
InChIInChI=1S/C14H18ClN3/c15-12-4-13(17-8-16-12)18-14-5-9-1-10(6-14)3-11(2-9)7-14/h4,8-11H,1-3,5-7H2,(H,16,17,18)
InChIKeyLPSXOVAWXMPQAL-UHFFFAOYSA-N
XLogP3.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.51
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-chloropyrimidin-4-amine?
The IUPAC name of N-(1-adamantyl)-6-chloropyrimidin-4-amine (CID 53486071) is N-(1-adamantyl)-6-chloropyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-6-chloropyrimidin-4-amine?
The canonical SMILES for N-(1-adamantyl)-6-chloropyrimidin-4-amine is Clc1cc(NC23CC4CC(CC(C4)C2)C3)ncn1.
What is the InChIKey of N-(1-adamantyl)-6-chloropyrimidin-4-amine?
The InChIKey is LPSXOVAWXMPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c15-12-4-13(17-8-16-12)18-14-5-9-1-10(6-14)3-11(2-9)7-14/h4,8-11H,1-3,5-7H2,(H,16,17,18).
What are the key properties of N-(1-adamantyl)-6-chloropyrimidin-4-amine?
N-(1-adamantyl)-6-chloropyrimidin-4-amine has a molecular weight of 263.77 g/mol, XLogP of 3.51, 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-chloropyrimidin-4-amine is sourced from PubChem (CID 53486071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).