4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C18H23FN10O — CID 44548236

IUPAC4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCCn1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H23FN10O/c1-3-28-10-14(22-11-28)24-17-25-16(23-12(2)15-20-8-13(19)9-21-15)26-18(27-17)29-4-6-30-7-5-29/h8-12H,3-7H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyYBSJJCQMJRSLIL-LBPRGKRZSA-N
MW414.45 g/mol
LogP1.77
Rot. Bonds7

About 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 44548236) has the molecular formula C18H23FN10O and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID44548236
Molecular FormulaC18H23FN10O
Molecular Weight414.45 g/mol
Exact Mass414.20
IUPAC Name4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCCn1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C18H23FN10O/c1-3-28-10-14(22-11-28)24-17-25-16(23-12(2)15-20-8-13(19)9-21-15)26-18(27-17)29-4-6-30-7-5-29/h8-12H,3-7H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyYBSJJCQMJRSLIL-LBPRGKRZSA-N
XLogP1.77
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 44548236) is 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is CCn1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is YBSJJCQMJRSLIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23FN10O/c1-3-28-10-14(22-11-28)24-17-25-16(23-12(2)15-20-8-13(19)9-21-15)26-18(27-17)29-4-6-30-7-5-29/h8-12H,3-7H2,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 414.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-ethylimidazol-4-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 44548236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).