4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine

C17H26N4 — CID 80839445

IUPAC4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NC23CC4CC(C)(CC(C)(C4)C2)C3)ncn1
InChIInChI=1S/C17H26N4/c1-15-5-12-6-16(2,8-15)10-17(7-12,9-15)21-14-4-13(18-3)19-11-20-14/h4,11-12H,5-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyHYBBSVYKHPZXQJ-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.68
Rot. Bonds3

About 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine

4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80839445) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID80839445
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NC23CC4CC(C)(CC(C)(C4)C2)C3)ncn1
InChIInChI=1S/C17H26N4/c1-15-5-12-6-16(2,8-15)10-17(7-12,9-15)21-14-4-13(18-3)19-11-20-14/h4,11-12H,5-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyHYBBSVYKHPZXQJ-UHFFFAOYSA-N
XLogP3.68
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine (CID 80839445) is 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(NC23CC4CC(C)(CC(C)(C4)C2)C3)ncn1.
What is the InChIKey of 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is HYBBSVYKHPZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-15-5-12-6-16(2,8-15)10-17(7-12,9-15)21-14-4-13(18-3)19-11-20-14/h4,11-12H,5-10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine?
4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 286.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dimethyl-1-adamantyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80839445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).