ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate

C18H20N4O5 — CID 20959790

IUPACethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C18H20N4O5/c1-3-25-16(23)9-19-17(24)13-8-21-18(22-11(13)2)20-7-12-4-5-14-15(6-12)27-10-26-14/h4-6,8H,3,7,9-10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyHWCRJWPXWYSNOA-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.42
Rot. Bonds7

About ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate

ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate (PubChem CID 20959790) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
PubChem CID20959790
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C18H20N4O5/c1-3-25-16(23)9-19-17(24)13-8-21-18(22-11(13)2)20-7-12-4-5-14-15(6-12)27-10-26-14/h4-6,8H,3,7,9-10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyHWCRJWPXWYSNOA-UHFFFAOYSA-N
XLogP1.42
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 46345686
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-3-carboxamide
CID 51283562
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 9314669
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218706
4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
CID 89039428
ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 39886329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate (CID 20959790) is ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1C.
What is the InChIKey of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate?
The InChIKey is HWCRJWPXWYSNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-3-25-16(23)9-19-17(24)13-8-21-18(22-11(13)2)20-7-12-4-5-14-15(6-12)27-10-26-14/h4-6,8H,3,7,9-10H2,1-2H3,(H,19,24)(H,20,21,22).
What are the key properties of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate?
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate has a molecular weight of 372.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate is sourced from PubChem (CID 20959790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).