2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine

C14H16FN9 — CID 46175643

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine
SMILESC[C@H](Nc1nc(N)cc(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H16FN9/c1-8(13-17-4-9(15)5-18-13)20-14-21-10(16)3-11(23-14)22-12-6-24(2)7-19-12/h3-8H,1-2H3,(H4,16,20,21,22,23)/t8-/m0/s1
InChIKeyRDLDJLPHJGRICR-QMMMGPOBSA-N
MW329.34 g/mol
LogP1.64
Rot. Bonds5

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine (PubChem CID 46175643) has the molecular formula C14H16FN9 and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine
PubChem CID46175643
Molecular FormulaC14H16FN9
Molecular Weight329.34 g/mol
Exact Mass329.15
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine
SMILESC[C@H](Nc1nc(N)cc(Nc2cn(C)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H16FN9/c1-8(13-17-4-9(15)5-18-13)20-14-21-10(16)3-11(23-14)22-12-6-24(2)7-19-12/h3-8H,1-2H3,(H4,16,20,21,22,23)/t8-/m0/s1
InChIKeyRDLDJLPHJGRICR-QMMMGPOBSA-N
XLogP1.64
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine (CID 46175643) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine is C[C@H](Nc1nc(N)cc(Nc2cn(C)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine?
The InChIKey is RDLDJLPHJGRICR-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16FN9/c1-8(13-17-4-9(15)5-18-13)20-14-21-10(16)3-11(23-14)22-12-6-24(2)7-19-12/h3-8H,1-2H3,(H4,16,20,21,22,23)/t8-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine has a molecular weight of 329.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 46175643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).