methyl 2-[(4-methylphthalazin-1-yl)amino]acetate

C12H13N3O2 — CID 43419766

IUPACmethyl 2-[(4-methylphthalazin-1-yl)amino]acetate
SMILESCOC(=O)CNc1nnc(C)c2ccccc12
InChIInChI=1S/C12H13N3O2/c1-8-9-5-3-4-6-10(9)12(15-14-8)13-7-11(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyPPWBRUDLUNCYCM-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.52
Rot. Bonds3

About methyl 2-[(4-methylphthalazin-1-yl)amino]acetate

methyl 2-[(4-methylphthalazin-1-yl)amino]acetate (PubChem CID 43419766) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-[(4-methylphthalazin-1-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphthalazin-1-yl)amino]acetate
PubChem CID43419766
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 2-[(4-methylphthalazin-1-yl)amino]acetate
SMILESCOC(=O)CNc1nnc(C)c2ccccc12
InChIInChI=1S/C12H13N3O2/c1-8-9-5-3-4-6-10(9)12(15-14-8)13-7-11(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyPPWBRUDLUNCYCM-UHFFFAOYSA-N
XLogP1.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphthalazin-1-yl)amino]acetic acid
CID 43419809
N-ethyl-4-methylphthalazin-1-amine
CID 43395120
3-methyl-2-[[(4-methylphthalazin-1-yl)amino]methyl]butanoic acid
CID 65226715
N-butyl-4-methylphthalazin-1-amine
CID 43395112
2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol
CID 61362219
[1-[[(4-methylphthalazin-1-yl)amino]methyl]cyclopentyl]methanol
CID 115360695
5-[(4-methylphthalazin-1-yl)amino]pentan-2-ol
CID 107269340
methyl 2-[[2-(ethylamino)quinazolin-4-yl]amino]acetate
CID 80777540
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
N-(3-chlorobutyl)-4-methylphthalazin-1-amine
CID 65028371
N-hexyl-4-methylphthalazin-1-amine
CID 60642126
1-[[(4-methylphthalazin-1-yl)amino]methyl]cyclopentan-1-ol
CID 61221861

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphthalazin-1-yl)amino]acetate?
The IUPAC name of methyl 2-[(4-methylphthalazin-1-yl)amino]acetate (CID 43419766) is methyl 2-[(4-methylphthalazin-1-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphthalazin-1-yl)amino]acetate?
The canonical SMILES for methyl 2-[(4-methylphthalazin-1-yl)amino]acetate is COC(=O)CNc1nnc(C)c2ccccc12.
What is the InChIKey of methyl 2-[(4-methylphthalazin-1-yl)amino]acetate?
The InChIKey is PPWBRUDLUNCYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-9-5-3-4-6-10(9)12(15-14-8)13-7-11(16)17-2/h3-6H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[(4-methylphthalazin-1-yl)amino]acetate?
methyl 2-[(4-methylphthalazin-1-yl)amino]acetate has a molecular weight of 231.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphthalazin-1-yl)amino]acetate is sourced from PubChem (CID 43419766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).