3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid

C18H20N4O3 — CID 119351132

IUPAC3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCCC(=O)O
InChIInChI=1S/C18H20N4O3/c1-11-13(7-8-16(23)19-10-9-17(24)25)12(2)22-18(20-11)14-5-3-4-6-15(14)21-22/h3-6H,7-10H2,1-2H3,(H,19,23)(H,24,25)
InChIKeySEVCWPNYSXVMSE-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.02
Rot. Bonds6

About 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid

3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid (PubChem CID 119351132) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
PubChem CID119351132
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCCC(=O)O
InChIInChI=1S/C18H20N4O3/c1-11-13(7-8-16(23)19-10-9-17(24)25)12(2)22-18(20-11)14-5-3-4-6-15(14)21-22/h3-6H,7-10H2,1-2H3,(H,19,23)(H,24,25)
InChIKeySEVCWPNYSXVMSE-UHFFFAOYSA-N
XLogP2.02
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[2-(furan-2-yl)-2-hydroxyethyl]propanamide
CID 78868909
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 55620860
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-(1,3,4-thiadiazol-2-yl)propanamide
CID 29370690
N-[cyclopropyl(phenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46513404

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid (CID 119351132) is 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid?
The InChIKey is SEVCWPNYSXVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-13(7-8-16(23)19-10-9-17(24)25)12(2)22-18(20-11)14-5-3-4-6-15(14)21-22/h3-6H,7-10H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid?
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119351132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).