4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine

C16H25FN4 — CID 80771969

IUPAC4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NC(C)C2CC3CCC2C3)n1
InChIInChI=1S/C16H25FN4/c1-3-6-18-16-19-9-14(17)15(21-16)20-10(2)13-8-11-4-5-12(13)7-11/h9-13H,3-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyCCXIEULXQPRUAS-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.67
Rot. Bonds6

About 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine

4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80771969) has the molecular formula C16H25FN4 and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
PubChem CID80771969
Molecular FormulaC16H25FN4
Molecular Weight292.40 g/mol
Exact Mass292.21
IUPAC Name4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NC(C)C2CC3CCC2C3)n1
InChIInChI=1S/C16H25FN4/c1-3-6-18-16-19-9-14(17)15(21-16)20-10(2)13-8-11-4-5-12(13)7-11/h9-13H,3-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyCCXIEULXQPRUAS-UHFFFAOYSA-N
XLogP3.67
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine (CID 80771969) is 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NC(C)C2CC3CCC2C3)n1.
What is the InChIKey of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is CCXIEULXQPRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4/c1-3-6-18-16-19-9-14(17)15(21-16)20-10(2)13-8-11-4-5-12(13)7-11/h9-13H,3-8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 292.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80771969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).