2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

C15H17FN8O — CID 46175457

IUPAC2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cnc(NC(C)c2ncc(F)cn2)nc1Nc1cn(C)cn1
InChIInChI=1S/C15H17FN8O/c1-9(13-17-4-10(16)5-18-13)21-15-19-6-11(25-3)14(23-15)22-12-7-24(2)8-20-12/h4-9H,1-3H3,(H2,19,21,22,23)
InChIKeyHERCPGOZHSVAGE-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.06
Rot. Bonds6

About 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 46175457) has the molecular formula C15H17FN8O and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
PubChem CID46175457
Molecular FormulaC15H17FN8O
Molecular Weight344.35 g/mol
Exact Mass344.15
IUPAC Name2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cnc(NC(C)c2ncc(F)cn2)nc1Nc1cn(C)cn1
InChIInChI=1S/C15H17FN8O/c1-9(13-17-4-10(16)5-18-13)21-15-19-6-11(25-3)14(23-15)22-12-7-24(2)8-20-12/h4-9H,1-3H3,(H2,19,21,22,23)
InChIKeyHERCPGOZHSVAGE-UHFFFAOYSA-N
XLogP2.06
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 46175457) is 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is COc1cnc(NC(C)c2ncc(F)cn2)nc1Nc1cn(C)cn1.
What is the InChIKey of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HERCPGOZHSVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN8O/c1-9(13-17-4-10(16)5-18-13)21-15-19-6-11(25-3)14(23-15)22-12-7-24(2)8-20-12/h4-9H,1-3H3,(H2,19,21,22,23).
What are the key properties of 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 344.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46175457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).