2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide

C21H27N7O4 — CID 57392888

IUPAC2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide
SMILESCCCOCCn1c(=O)nc(NCC(=O)N(C)C)c2nnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C21H27N7O4/c1-5-9-32-10-8-28-16-11-15(14-6-7-17(31-4)22-12-14)25-26-19(16)20(24-21(28)30)23-13-18(29)27(2)3/h6-7,11-12H,5,8-10,13H2,1-4H3,(H,23,24,30)
InChIKeyCUZPLGMPQHOVMB-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.18
Rot. Bonds10

About 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide

2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide (PubChem CID 57392888) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide
PubChem CID57392888
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide
SMILESCCCOCCn1c(=O)nc(NCC(=O)N(C)C)c2nnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C21H27N7O4/c1-5-9-32-10-8-28-16-11-15(14-6-7-17(31-4)22-12-14)25-26-19(16)20(24-21(28)30)23-13-18(29)27(2)3/h6-7,11-12H,5,8-10,13H2,1-4H3,(H,23,24,30)
InChIKeyCUZPLGMPQHOVMB-UHFFFAOYSA-N
XLogP1.18
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide (CID 57392888) is 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide is CCCOCCn1c(=O)nc(NCC(=O)N(C)C)c2nnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?
The InChIKey is CUZPLGMPQHOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-5-9-32-10-8-28-16-11-15(14-6-7-17(31-4)22-12-14)25-26-19(16)20(24-21(28)30)23-13-18(29)27(2)3/h6-7,11-12H,5,8-10,13H2,1-4H3,(H,23,24,30).
What are the key properties of 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide?
2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide has a molecular weight of 441.49 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 57392888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).