N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine

C14H17Cl2N3 — CID 19428536

IUPACN-(1-adamantyl)-4,6-dichloropyrimidin-2-amine
SMILESClc1cc(Cl)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C14H17Cl2N3/c15-11-4-12(16)18-13(17-11)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H,17,18,19)
InChIKeyXDRSYZHPDGGCLQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.16
Rot. Bonds2

About N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine

N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine (PubChem CID 19428536) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-4,6-dichloropyrimidin-2-amine
PubChem CID19428536
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC NameN-(1-adamantyl)-4,6-dichloropyrimidin-2-amine
SMILESClc1cc(Cl)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C14H17Cl2N3/c15-11-4-12(16)18-13(17-11)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H,17,18,19)
InChIKeyXDRSYZHPDGGCLQ-UHFFFAOYSA-N
XLogP4.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine?
The IUPAC name of N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine (CID 19428536) is N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine.
What is the SMILES notation for N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine?
The canonical SMILES for N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine is Clc1cc(Cl)nc(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine?
The InChIKey is XDRSYZHPDGGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c15-11-4-12(16)18-13(17-11)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H,17,18,19).
What are the key properties of N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine?
N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine has a molecular weight of 298.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4,6-dichloropyrimidin-2-amine is sourced from PubChem (CID 19428536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).