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

C10H13FN6 — CID 80809044

IUPAC5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCn2ccnc2)n1
InChIInChI=1S/C10H13FN6/c1-12-10-15-6-8(11)9(16-10)14-3-5-17-4-2-13-7-17/h2,4,6-7H,3,5H2,1H3,(H2,12,14,15,16)
InChIKeyMCJAICVRLJWNTO-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.97
Rot. Bonds5

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

5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80809044) has the molecular formula C10H13FN6 and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80809044
Molecular FormulaC10H13FN6
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCn2ccnc2)n1
InChIInChI=1S/C10H13FN6/c1-12-10-15-6-8(11)9(16-10)14-3-5-17-4-2-13-7-17/h2,4,6-7H,3,5H2,1H3,(H2,12,14,15,16)
InChIKeyMCJAICVRLJWNTO-UHFFFAOYSA-N
XLogP0.97
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.97
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-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine (CID 80809044) is 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(NCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is MCJAICVRLJWNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6/c1-12-10-15-6-8(11)9(16-10)14-3-5-17-4-2-13-7-17/h2,4,6-7H,3,5H2,1H3,(H2,12,14,15,16).
What are the key properties of 5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine?
5-fluoro-4-N-(2-imidazol-1-ylethyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 236.25 g/mol, XLogP of 0.97, 5 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-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80809044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).