2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid

C12H18N6O5 — CID 40965026

IUPAC2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESC[C@@H]1CN(c2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C12H18N6O5/c1-6-4-17(5-7(2)23-6)11-9(18(21)22)10(13)15-12(16-11)14-3-8(19)20/h6-7H,3-5H2,1-2H3,(H,19,20)(H3,13,14,15,16)/t6-,7-/m1/s1
InChIKeyBYXJHMCZFOTLCG-RNFRBKRXSA-N
MW326.31 g/mol
LogP0.08
Rot. Bonds5

About 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid

2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid (PubChem CID 40965026) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
PubChem CID40965026
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESC[C@@H]1CN(c2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C12H18N6O5/c1-6-4-17(5-7(2)23-6)11-9(18(21)22)10(13)15-12(16-11)14-3-8(19)20/h6-7H,3-5H2,1-2H3,(H,19,20)(H3,13,14,15,16)/t6-,7-/m1/s1
InChIKeyBYXJHMCZFOTLCG-RNFRBKRXSA-N
XLogP0.08
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 7529873
2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
CID 7179697
6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 4044963
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 7530301
2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine
CID 40626880
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7529008
6-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 98275444
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 7562246
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 40540393
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid (CID 40965026) is 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid is C[C@@H]1CN(c2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
The InChIKey is BYXJHMCZFOTLCG-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-6-4-17(5-7(2)23-6)11-9(18(21)22)10(13)15-12(16-11)14-3-8(19)20/h6-7H,3-5H2,1-2H3,(H,19,20)(H3,13,14,15,16)/t6-,7-/m1/s1.
What are the key properties of 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid has a molecular weight of 326.31 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 40965026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).