4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one

C19H24ClN3O3 — CID 71886381

IUPAC4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(C)cc1C1(CNc2cnn(C)c(=O)c2Cl)CCOCC1
InChIInChI=1S/C19H24ClN3O3/c1-13-4-5-16(25-3)14(10-13)19(6-8-26-9-7-19)12-21-15-11-22-23(2)18(24)17(15)20/h4-5,10-11,21H,6-9,12H2,1-3H3
InChIKeyKCAUUKZDOPOBGC-UHFFFAOYSA-N
MW377.87 g/mol
LogP2.91
Rot. Bonds5

About 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one

4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one (PubChem CID 71886381) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one
PubChem CID71886381
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(C)cc1C1(CNc2cnn(C)c(=O)c2Cl)CCOCC1
InChIInChI=1S/C19H24ClN3O3/c1-13-4-5-16(25-3)14(10-13)19(6-8-26-9-7-19)12-21-15-11-22-23(2)18(24)17(15)20/h4-5,10-11,21H,6-9,12H2,1-3H3
InChIKeyKCAUUKZDOPOBGC-UHFFFAOYSA-N
XLogP2.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one (CID 71886381) is 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one is COc1ccc(C)cc1C1(CNc2cnn(C)c(=O)c2Cl)CCOCC1.
What is the InChIKey of 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is KCAUUKZDOPOBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-13-4-5-16(25-3)14(10-13)19(6-8-26-9-7-19)12-21-15-11-22-23(2)18(24)17(15)20/h4-5,10-11,21H,6-9,12H2,1-3H3.
What are the key properties of 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one?
4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 377.87 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 71886381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).