6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one

C18H20N6O3 — CID 45125175

IUPAC6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one
SMILESCCC(C)Nc1nc(OC)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1
InChIInChI=1S/C18H20N6O3/c1-4-12(2)19-16-20-17(26-3)22-18(21-16)27-14-10-11-15(25)24(23-14)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyNWXIVYFLQWNXGP-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.43
Rot. Bonds7

About 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one

6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one (PubChem CID 45125175) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one
PubChem CID45125175
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one
SMILESCCC(C)Nc1nc(OC)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1
InChIInChI=1S/C18H20N6O3/c1-4-12(2)19-16-20-17(26-3)22-18(21-16)27-14-10-11-15(25)24(23-14)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyNWXIVYFLQWNXGP-UHFFFAOYSA-N
XLogP2.43
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one (CID 45125175) is 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one is CCC(C)Nc1nc(OC)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1.
What is the InChIKey of 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one?
The InChIKey is NWXIVYFLQWNXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-4-12(2)19-16-20-17(26-3)22-18(21-16)27-14-10-11-15(25)24(23-14)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,19,20,21,22).
What are the key properties of 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one?
6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one has a molecular weight of 368.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(butan-2-ylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-phenylpyridazin-3-one is sourced from PubChem (CID 45125175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).