3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione

C32H33ClFN6O4+ — CID 171468216

IUPAC3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C[N+]2(C)CCOC(Cc3c(F)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(C)c5=O)cc34)C2)cc1
InChIInChI=1S/C32H33ClFN6O4/c1-37-9-8-30(41)38(32(37)42)16-22-12-29-31(35-20-36-39(29)17-22)27-13-23(33)14-28(34)26(27)15-25-19-40(2,10-11-44-25)18-21-4-6-24(43-3)7-5-21/h4-9,12-14,17,20,25H,10-11,15-16,18-19H2,1-3H3/q+1
InChIKeyZBICVVHUMKSYGV-UHFFFAOYSA-N
MW620.11 g/mol
LogP3.69
Rot. Bonds8

About 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 171468216) has the molecular formula C32H33ClFN6O4+ and a molecular weight of 620.11 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID171468216
Molecular FormulaC32H33ClFN6O4+
Molecular Weight620.11 g/mol
Exact Mass619.22
IUPAC Name3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C[N+]2(C)CCOC(Cc3c(F)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(C)c5=O)cc34)C2)cc1
InChIInChI=1S/C32H33ClFN6O4/c1-37-9-8-30(41)38(32(37)42)16-22-12-29-31(35-20-36-39(29)17-22)27-13-23(33)14-28(34)26(27)15-25-19-40(2,10-11-44-25)18-21-4-6-24(43-3)7-5-21/h4-9,12-14,17,20,25H,10-11,15-16,18-19H2,1-3H3/q+1
InChIKeyZBICVVHUMKSYGV-UHFFFAOYSA-N
XLogP3.69
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.11
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 171468216) is 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is COc1ccc(C[N+]2(C)CCOC(Cc3c(F)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(C)c5=O)cc34)C2)cc1.
What is the InChIKey of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is ZBICVVHUMKSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN6O4/c1-37-9-8-30(41)38(32(37)42)16-22-12-29-31(35-20-36-39(29)17-22)27-13-23(33)14-28(34)26(27)15-25-19-40(2,10-11-44-25)18-21-4-6-24(43-3)7-5-21/h4-9,12-14,17,20,25H,10-11,15-16,18-19H2,1-3H3/q+1.
What are the key properties of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 620.11 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]-4-methylmorpholin-4-ium-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 171468216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).