4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

C21H25N5O4 — CID 86271705

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3c(C)noc3C)c(=O)n(C)n2)nc1
InChIInChI=1S/C21H25N5O4/c1-12-17(13(2)30-25-12)10-23-19-8-20(24-26(3)21(19)27)29-11-14-7-16(14)18-6-5-15(28-4)9-22-18/h5-6,8-9,14,16,23H,7,10-11H2,1-4H3/t14-,16+/m1/s1
InChIKeySAVDGXFGKKRARQ-ZBFHGGJFSA-N
MW411.46 g/mol
LogP2.58
Rot. Bonds8

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (PubChem CID 86271705) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
PubChem CID86271705
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3c(C)noc3C)c(=O)n(C)n2)nc1
InChIInChI=1S/C21H25N5O4/c1-12-17(13(2)30-25-12)10-23-19-8-20(24-26(3)21(19)27)29-11-14-7-16(14)18-6-5-15(28-4)9-22-18/h5-6,8-9,14,16,23H,7,10-11H2,1-4H3/t14-,16+/m1/s1
InChIKeySAVDGXFGKKRARQ-ZBFHGGJFSA-N
XLogP2.58
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (CID 86271705) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3c(C)noc3C)c(=O)n(C)n2)nc1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The InChIKey is SAVDGXFGKKRARQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12-17(13(2)30-25-12)10-23-19-8-20(24-26(3)21(19)27)29-11-14-7-16(14)18-6-5-15(28-4)9-22-18/h5-6,8-9,14,16,23H,7,10-11H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one has a molecular weight of 411.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 86271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).