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

C13H16N6O3 — CID 3362367

IUPAC2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C13H16N6O3/c1-18(9-5-3-2-4-6-9)13-16-11(14)10(19(21)22)12(17-13)15-7-8-20/h2-6,20H,7-8H2,1H3,(H3,14,15,16,17)
InChIKeyRIQCUORRZCTUGA-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.14
Rot. Bonds6

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

2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3362367) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3362367
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIInChI=1S/C13H16N6O3/c1-18(9-5-3-2-4-6-9)13-16-11(14)10(19(21)22)12(17-13)15-7-8-20/h2-6,20H,7-8H2,1H3,(H3,14,15,16,17)
InChIKeyRIQCUORRZCTUGA-UHFFFAOYSA-N
XLogP1.14
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
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-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3362367) is 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol is CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCCO)n1.
What is the InChIKey of 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is RIQCUORRZCTUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-18(9-5-3-2-4-6-9)13-16-11(14)10(19(21)22)12(17-13)15-7-8-20/h2-6,20H,7-8H2,1H3,(H3,14,15,16,17).
What are the key properties of 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 304.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3362367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).