N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

C23H28FN5O2 — CID 155030872

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
SMILESCC1(C)C=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC(C)(C)O1
InChIInChI=1S/C23H28FN5O2/c1-22(2)9-14(10-23(3,4)31-22)16-11-25-21(29-13-27-28-20(16)29)26-12-17-15-7-8-30-19(15)6-5-18(17)24/h5-6,9,11,27-28H,7-8,10,12-13H2,1-4H3/b26-21+
InChIKeyWGTXNTLZMUDVLG-YYADALCUSA-N
MW425.51 g/mol
LogP3.31
Rot. Bonds3

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine (PubChem CID 155030872) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
PubChem CID155030872
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
SMILESCC1(C)C=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC(C)(C)O1
InChIInChI=1S/C23H28FN5O2/c1-22(2)9-14(10-23(3,4)31-22)16-11-25-21(29-13-27-28-20(16)29)26-12-17-15-7-8-30-19(15)6-5-18(17)24/h5-6,9,11,27-28H,7-8,10,12-13H2,1-4H3/b26-21+
InChIKeyWGTXNTLZMUDVLG-YYADALCUSA-N
XLogP3.31
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine with MolForge

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Related Compounds

N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide
CID 149494061
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 155030870
4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
CID 155030877
8-(2H-chromen-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 155030893
5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-methyl-N-(methylideneamino)pyrimidin-4-amine
CID 155030945
N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide
CID 155065028
(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide
CID 155240112
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 163928565
tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166785530
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 166785603
9-(3,6-dihydro-2H-pyran-4-yl)-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazine-7-carbonitrile
CID 166785625
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 166785636

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine (CID 155030872) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine is CC1(C)C=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC(C)(C)O1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
The InChIKey is WGTXNTLZMUDVLG-YYADALCUSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-22(2)9-14(10-23(3,4)31-22)16-11-25-21(29-13-27-28-20(16)29)26-12-17-15-7-8-30-19(15)6-5-18(17)24/h5-6,9,11,27-28H,7-8,10,12-13H2,1-4H3/b26-21+.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine has a molecular weight of 425.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine is sourced from PubChem (CID 155030872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).