4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C16H23FN4 — CID 80768648

IUPAC4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H23FN4/c1-2-18-15-19-9-13(17)14(20-15)21-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H2,18,19,20,21)
InChIKeySTLZNUROFVKFJV-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.43
Rot. Bonds4

About 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80768648) has the molecular formula C16H23FN4 and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80768648
Molecular FormulaC16H23FN4
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H23FN4/c1-2-18-15-19-9-13(17)14(20-15)21-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H2,18,19,20,21)
InChIKeySTLZNUROFVKFJV-UHFFFAOYSA-N
XLogP3.43
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80768648) is 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is STLZNUROFVKFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4/c1-2-18-15-19-9-13(17)14(20-15)21-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 290.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).