(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid

C15H16N4O4 — CID 122049460

IUPAC(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1cc(N[C@@H](C)C(=O)O)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H16N4O4/c1-3-11-8-13(16-9(2)15(20)21)18-14(17-11)10-4-6-12(7-5-10)19(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,16,17,18)/t9-/m0/s1
InChIKeyPEMBKJXEAZOQEO-VIFPVBQESA-N
MW316.32 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 122049460) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID122049460
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1cc(N[C@@H](C)C(=O)O)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H16N4O4/c1-3-11-8-13(16-9(2)15(20)21)18-14(17-11)10-4-6-12(7-5-10)19(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,16,17,18)/t9-/m0/s1
InChIKeyPEMBKJXEAZOQEO-VIFPVBQESA-N
XLogP2.50
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 100670022
6-ethyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133378132
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
6-ethyl-N-[1-(4-methylmorpholin-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386487
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 133274792
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
CID 60567641
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133459088
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133326094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid (CID 122049460) is (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid is CCc1cc(N[C@@H](C)C(=O)O)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is PEMBKJXEAZOQEO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N4O4/c1-3-11-8-13(16-9(2)15(20)21)18-14(17-11)10-4-6-12(7-5-10)19(22)23/h4-9H,3H2,1-2H3,(H,20,21)(H,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 316.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 122049460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).