3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide

C24H26N4O2 — CID 41331787

IUPAC3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1
InChIInChI=1S/C24H26N4O2/c1-16-7-6-8-19(15-16)30-14-13-25-23(29)12-11-20-17(2)26-24-21-9-4-5-10-22(21)27-28(24)18(20)3/h4-10,15H,11-14H2,1-3H3,(H,25,29)
InChIKeyMZSZKIRQTVEPDA-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.94
Rot. Bonds7

About 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide (PubChem CID 41331787) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
PubChem CID41331787
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1
InChIInChI=1S/C24H26N4O2/c1-16-7-6-8-19(15-16)30-14-13-25-23(29)12-11-20-17(2)26-24-21-9-4-5-10-22(21)27-28(24)18(20)3/h4-10,15H,11-14H2,1-3H3,(H,25,29)
InChIKeyMZSZKIRQTVEPDA-UHFFFAOYSA-N
XLogP3.94
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3-hydroxybutyl)propanamide
CID 111429259
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507242
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 24619762
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 41331796
N-[4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 86898251
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 55620860
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
CID 46524305
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]propanamide
CID 78868909
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 137296582

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide (CID 41331787) is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide is Cc1cccc(OCCNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1.
What is the InChIKey of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
The InChIKey is MZSZKIRQTVEPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-7-6-8-19(15-16)30-14-13-25-23(29)12-11-20-17(2)26-24-21-9-4-5-10-22(21)27-28(24)18(20)3/h4-10,15H,11-14H2,1-3H3,(H,25,29).
What are the key properties of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 41331787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).