(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

C22H23N5O4 — CID 55477382

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C22H23N5O4/c1-13-16(14(2)27-21(23-13)17-7-5-6-8-18(17)24-27)9-10-20(29)31-12-15-11-19(28)26(4)22(30)25(15)3/h5-8,11H,9-10,12H2,1-4H3
InChIKeyMXUKFGALCFXVAB-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.57
Rot. Bonds5

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (PubChem CID 55477382) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
PubChem CID55477382
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C22H23N5O4/c1-13-16(14(2)27-21(23-13)17-7-5-6-8-18(17)24-27)9-10-20(29)31-12-15-11-19(28)26(4)22(30)25(15)3/h5-8,11H,9-10,12H2,1-4H3
InChIKeyMXUKFGALCFXVAB-UHFFFAOYSA-N
XLogP1.57
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
(3-methyloxetan-3-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 47590308
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476602
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 37238666
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 46676237
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 41331787
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(3-hydroxybutyl)propanamide
CID 111429259
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476922

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (CID 55477382) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The InChIKey is MXUKFGALCFXVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13-16(14(2)27-21(23-13)17-7-5-6-8-18(17)24-27)9-10-20(29)31-12-15-11-19(28)26(4)22(30)25(15)3/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate has a molecular weight of 421.46 g/mol, XLogP of 1.57, 5 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 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is sourced from PubChem (CID 55477382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).