2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine

C16H25FN4 — CID 80823338

IUPAC2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC2C3(C)CCC(C3)C2(C)C)n1
InChIInChI=1S/C16H25FN4/c1-5-18-14-19-9-11(17)12(21-14)20-13-15(2,3)10-6-7-16(13,4)8-10/h9-10,13H,5-8H2,1-4H3,(H2,18,19,20,21)
InChIKeyKVCDOZHZKLBJNS-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.67
Rot. Bonds4

About 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine (PubChem CID 80823338) has the molecular formula C16H25FN4 and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine
PubChem CID80823338
Molecular FormulaC16H25FN4
Molecular Weight292.40 g/mol
Exact Mass292.21
IUPAC Name2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC2C3(C)CCC(C3)C2(C)C)n1
InChIInChI=1S/C16H25FN4/c1-5-18-14-19-9-11(17)12(21-14)20-13-15(2,3)10-6-7-16(13,4)8-10/h9-10,13H,5-8H2,1-4H3,(H2,18,19,20,21)
InChIKeyKVCDOZHZKLBJNS-UHFFFAOYSA-N
XLogP3.67
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine (CID 80823338) is 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(NC2C3(C)CCC(C3)C2(C)C)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine?
The InChIKey is KVCDOZHZKLBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4/c1-5-18-14-19-9-11(17)12(21-14)20-13-15(2,3)10-6-7-16(13,4)8-10/h9-10,13H,5-8H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine has a molecular weight of 292.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80823338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).