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

C21H25FN6O — CID 166785603

IUPACN-[(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
SMILESCN1CC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NN(C)C3)CC1
InChIInChI=1S/C21H25FN6O/c1-26-8-5-14(6-9-26)16-11-23-21(28-13-27(2)25-20(16)28)24-12-17-15-7-10-29-19(15)4-3-18(17)22/h3-5,11,25H,6-10,12-13H2,1-2H3/b24-21+
InChIKeyRRJIWJFTCYPVKE-DARPEHSRSA-N
MW396.47 g/mol
LogP2.01
Rot. Bonds3

About 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

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 (PubChem CID 166785603) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166785603
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[(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
SMILESCN1CC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NN(C)C3)CC1
InChIInChI=1S/C21H25FN6O/c1-26-8-5-14(6-9-26)16-11-23-21(28-13-27(2)25-20(16)28)24-12-17-15-7-10-29-19(15)4-3-18(17)22/h3-5,11,25H,6-10,12-13H2,1-2H3/b24-21+
InChIKeyRRJIWJFTCYPVKE-DARPEHSRSA-N
XLogP2.01
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine
CID 166873759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NN(C)C3)CC1.
What is the InChIKey of 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?
The InChIKey is RRJIWJFTCYPVKE-DARPEHSRSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-26-8-5-14(6-9-26)16-11-23-21(28-13-27(2)25-20(16)28)24-12-17-15-7-10-29-19(15)4-3-18(17)22/h3-5,11,25H,6-10,12-13H2,1-2H3/b24-21+.
What are the key properties of 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?
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 has a molecular weight of 396.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 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]-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 is sourced from PubChem (CID 166785603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).