2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid

C13H17N3O4 — CID 83179981

IUPAC2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid
SMILESC=CCC(Nc1ncc(C(=O)OCC)c(C)n1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-4-6-10(11(17)18)16-13-14-7-9(8(3)15-13)12(19)20-5-2/h4,7,10H,1,5-6H2,2-3H3,(H,17,18)(H,14,15,16)
InChIKeyNDFDMOQHCITEBT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.40
Rot. Bonds7

About 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid

2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid (PubChem CID 83179981) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid
PubChem CID83179981
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid
SMILESC=CCC(Nc1ncc(C(=O)OCC)c(C)n1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-4-6-10(11(17)18)16-13-14-7-9(8(3)15-13)12(19)20-5-2/h4,7,10H,1,5-6H2,2-3H3,(H,17,18)(H,14,15,16)
InChIKeyNDFDMOQHCITEBT-UHFFFAOYSA-N
XLogP1.40
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(3-methylpentan-2-ylamino)pyrimidine-5-carboxylate
CID 83179670
ethyl 2-[(1-methoxy-3-methylbutan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83179837
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
3-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 83180305
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83182064
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 4-methyl-2-[1-(oxolan-2-yl)ethylamino]pyrimidine-5-carboxylate
CID 83178981
ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
CID 133203168
ethyl 4-methyl-2-[1-(oxolan-3-yl)ethylamino]pyrimidine-5-carboxylate
CID 115967564

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid (CID 83179981) is 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid is C=CCC(Nc1ncc(C(=O)OCC)c(C)n1)C(=O)O.
What is the InChIKey of 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid?
The InChIKey is NDFDMOQHCITEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-6-10(11(17)18)16-13-14-7-9(8(3)15-13)12(19)20-5-2/h4,7,10H,1,5-6H2,2-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid?
2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)amino]pent-4-enoic acid is sourced from PubChem (CID 83179981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).