N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide

C20H20ClN5O3 — CID 22397240

IUPACN-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CN3CCOCC3)nn2c1=O
InChIInChI=1S/C20H20ClN5O3/c21-15-3-1-14(2-4-15)11-23-19(27)17-12-22-18-6-5-16(24-26(18)20(17)28)13-25-7-9-29-10-8-25/h1-6,12H,7-11,13H2,(H,23,27)
InChIKeyLJYYZWQHCUXMJE-UHFFFAOYSA-N
MW413.87 g/mol
LogP1.51
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide (PubChem CID 22397240) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide
PubChem CID22397240
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CN3CCOCC3)nn2c1=O
InChIInChI=1S/C20H20ClN5O3/c21-15-3-1-14(2-4-15)11-23-19(27)17-12-22-18-6-5-16(24-26(18)20(17)28)13-25-7-9-29-10-8-25/h1-6,12H,7-11,13H2,(H,23,27)
InChIKeyLJYYZWQHCUXMJE-UHFFFAOYSA-N
XLogP1.51
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-methyl-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide
CID 20583289
N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-6-(morpholin-4-ylmethyl)-2-oxopyrano[2,3-c]pyridin-3-yl]acetamide
CID 139979669
N-[(4-chlorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)-6-oxopyrimido[1,2-a]pyrimidin-7-yl]acetamide
CID 139979754
N-[(4-chlorophenyl)methyl]-2-[6-(morpholin-4-ylmethyl)-4-oxo-1H-1,7-naphthyridin-3-yl]acetamide
CID 139979679
N-[(4-chlorophenyl)methyl]-8-ethoxy-6-(morpholin-4-ylmethyl)-4-oxo-1H-1,7-naphthyridine-3-carboxamide
CID 10298033
N-[(4-chlorophenyl)methyl]-2-[6-(morpholin-4-ylmethyl)-4-oxo-1H-pyrido[3,4-c]pyridazin-3-yl]acetamide
CID 139979790
6-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 18775293
5-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 29475175
1-[(4-chlorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36874306
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 17424871
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489
N-[(4-chlorophenyl)methyl]-4-fluoro-1-methyl-5-(morpholin-4-ylmethyl)indazole-3-carboxamide;ethane
CID 156793641

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide (CID 22397240) is N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CN3CCOCC3)nn2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LJYYZWQHCUXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c21-15-3-1-14(2-4-15)11-23-19(27)17-12-22-18-6-5-16(24-26(18)20(17)28)13-25-7-9-29-10-8-25/h1-6,12H,7-11,13H2,(H,23,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxopyrimido[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 22397240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).