(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

C16H20N4O5 — CID 18283740

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)ccc1=O
InChIInChI=1S/C16H20N4O5/c1-4-5-8-20-13(21)7-6-12(17-20)15(23)25-10-11-9-14(22)19(3)16(24)18(11)2/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyOKLQOJBSHMZCRG-UHFFFAOYSA-N
MW348.36 g/mol
LogP-0.20
Rot. Bonds6

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 18283740) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID18283740
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)ccc1=O
InChIInChI=1S/C16H20N4O5/c1-4-5-8-20-13(21)7-6-12(17-20)15(23)25-10-11-9-14(22)19(3)16(24)18(11)2/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyOKLQOJBSHMZCRG-UHFFFAOYSA-N
XLogP-0.20
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080734
2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310852
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 78789177
2-(1,3-dioxoisoindol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682303
(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080676
1-butyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridazine-3-carboxamide
CID 82724984
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310829
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30695777
(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate
CID 86975448

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate (CID 18283740) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)ccc1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is OKLQOJBSHMZCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-4-5-8-20-13(21)7-6-12(17-20)15(23)25-10-11-9-14(22)19(3)16(24)18(11)2/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18283740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).