2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol

C13H16N6O3 — CID 3709524

IUPAC2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1
InChIInChI=1S/C13H16N6O3/c1-8-3-2-4-9(7-8)16-13-17-11(14)10(19(21)22)12(18-13)15-5-6-20/h2-4,7,20H,5-6H2,1H3,(H4,14,15,16,17,18)
InChIKeySULPMJJSBUTHBD-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.42
Rot. Bonds6

About 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3709524) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3709524
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1
InChIInChI=1S/C13H16N6O3/c1-8-3-2-4-9(7-8)16-13-17-11(14)10(19(21)22)12(18-13)15-5-6-20/h2-4,7,20H,5-6H2,1H3,(H4,14,15,16,17,18)
InChIKeySULPMJJSBUTHBD-UHFFFAOYSA-N
XLogP1.42
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3709524) is 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol is Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1.
What is the InChIKey of 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is SULPMJJSBUTHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-8-3-2-4-9(7-8)16-13-17-11(14)10(19(21)22)12(18-13)15-5-6-20/h2-4,7,20H,5-6H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 304.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(3-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3709524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).