5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine

C12H17FN6 — CID 80809137

IUPAC5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCn2ccnc2)n1
InChIInChI=1S/C12H17FN6/c1-2-3-16-12-17-8-10(13)11(18-12)15-5-7-19-6-4-14-9-19/h4,6,8-9H,2-3,5,7H2,1H3,(H2,15,16,17,18)
InChIKeyQTNSDAJQMGPNNX-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.75
Rot. Bonds7

About 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine

5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80809137) has the molecular formula C12H17FN6 and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80809137
Molecular FormulaC12H17FN6
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCn2ccnc2)n1
InChIInChI=1S/C12H17FN6/c1-2-3-16-12-17-8-10(13)11(18-12)15-5-7-19-6-4-14-9-19/h4,6,8-9H,2-3,5,7H2,1H3,(H2,15,16,17,18)
InChIKeyQTNSDAJQMGPNNX-UHFFFAOYSA-N
XLogP1.75
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80809137) is 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is QTNSDAJQMGPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN6/c1-2-3-16-12-17-8-10(13)11(18-12)15-5-7-19-6-4-14-9-19/h4,6,8-9H,2-3,5,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine?
5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 264.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80809137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).