(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

C23H23N3O3 — CID 55476602

IUPAC(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCCOc1ccccc1OC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
InChIInChI=1S/C23H23N3O3/c1-4-28-20-11-7-8-12-21(20)29-22(27)14-13-17-15(2)24-23-18-9-5-6-10-19(18)25-26(23)16(17)3/h5-12H,4,13-14H2,1-3H3
InChIKeyBWRYOPQBZHVHIZ-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.44
Rot. Bonds6

About (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (PubChem CID 55476602) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
PubChem CID55476602
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCCOc1ccccc1OC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
InChIInChI=1S/C23H23N3O3/c1-4-28-20-11-7-8-12-21(20)29-22(27)14-13-17-15(2)24-23-18-9-5-6-10-19(18)25-26(23)16(17)3/h5-12H,4,13-14H2,1-3H3
InChIKeyBWRYOPQBZHVHIZ-UHFFFAOYSA-N
XLogP4.44
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476922
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
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-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 37238666
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(3-hydroxybutyl)propanamide
CID 111429259
N-(1-cyclopropylethyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 24658429
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55477382
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)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507242

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The IUPAC name of (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (CID 55476602) is (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.
What is the SMILES notation for (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The canonical SMILES for (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is CCOc1ccccc1OC(=O)CCc1c(C)nc2c3ccccc3nn2c1C.
What is the InChIKey of (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The InChIKey is BWRYOPQBZHVHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-28-20-11-7-8-12-21(20)29-22(27)14-13-17-15(2)24-23-18-9-5-6-10-19(18)25-26(23)16(17)3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate has a molecular weight of 389.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is sourced from PubChem (CID 55476602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).