2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid

C13H14N6O4 — CID 3320391

IUPAC2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESCc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N6O4/c1-7-2-4-8(5-3-7)16-12-10(19(22)23)11(14)17-13(18-12)15-6-9(20)21/h2-5H,6H2,1H3,(H,20,21)(H4,14,15,16,17,18)
InChIKeyLDGGDRDKAHIWOD-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.52
Rot. Bonds6

About 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid

2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid (PubChem CID 3320391) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
PubChem CID3320391
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESCc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N6O4/c1-7-2-4-8(5-3-7)16-12-10(19(22)23)11(14)17-13(18-12)15-6-9(20)21/h2-5H,6H2,1H3,(H,20,21)(H4,14,15,16,17,18)
InChIKeyLDGGDRDKAHIWOD-UHFFFAOYSA-N
XLogP1.52
TPSA156.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 7463613
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3540152
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
CID 4677450
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid (CID 3320391) is 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid is Cc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The InChIKey is LDGGDRDKAHIWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-7-2-4-8(5-3-7)16-12-10(19(22)23)11(14)17-13(18-12)15-6-9(20)21/h2-5H,6H2,1H3,(H,20,21)(H4,14,15,16,17,18).
What are the key properties of 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid has a molecular weight of 318.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 3320391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).