4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide

C18H18N8O3 — CID 161168978

IUPAC4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide
SMILESC=C1Nc2nnc(C(=O)NC)c(Nc3cccc(-c4ncn(C)n4)c3OC)c2O1
InChIInChI=1S/C18H18N8O3/c1-9-21-17-15(29-9)12(13(23-24-17)18(27)19-2)22-11-7-5-6-10(14(11)28-4)16-20-8-26(3)25-16/h5-8H,1H2,2-4H3,(H,19,27)(H2,21,22,24)
InChIKeyFUVXYLVYHCPIBQ-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.66
Rot. Bonds5

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide (PubChem CID 161168978) has the molecular formula C18H18N8O3 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide
PubChem CID161168978
Molecular FormulaC18H18N8O3
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide
SMILESC=C1Nc2nnc(C(=O)NC)c(Nc3cccc(-c4ncn(C)n4)c3OC)c2O1
InChIInChI=1S/C18H18N8O3/c1-9-21-17-15(29-9)12(13(23-24-17)18(27)19-2)22-11-7-5-6-10(14(11)28-4)16-20-8-26(3)25-16/h5-8H,1H2,2-4H3,(H,19,27)(H2,21,22,24)
InChIKeyFUVXYLVYHCPIBQ-UHFFFAOYSA-N
XLogP1.66
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 159808982
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(3-methyl-2-oxoimidazol-1-yl)pyridazine-3-carboxamide
CID 162120099
6-[(5-acetyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175179670
6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 154662995
6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739278
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739182
6-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide;methane
CID 163894422
6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739252
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(2-oxo-3-propylimidazolidin-1-yl)pyridazine-3-carboxamide
CID 160526347
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-[3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]pyridazine-3-carboxamide
CID 162232489
5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021004

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide?
The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide (CID 161168978) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide?
The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide is C=C1Nc2nnc(C(=O)NC)c(Nc3cccc(-c4ncn(C)n4)c3OC)c2O1.
What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide?
The InChIKey is FUVXYLVYHCPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O3/c1-9-21-17-15(29-9)12(13(23-24-17)18(27)19-2)22-11-7-5-6-10(14(11)28-4)16-20-8-26(3)25-16/h5-8H,1H2,2-4H3,(H,19,27)(H2,21,22,24).
What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide?
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-methylidene-7H-[1,3]oxazolo[4,5-c]pyridazine-3-carboxamide is sourced from PubChem (CID 161168978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).