2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol

C13H15ClN6O3 — CID 3823334

IUPAC2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O3/c14-9-3-1-8(2-4-9)7-17-13-18-11(15)10(20(22)23)12(19-13)16-5-6-21/h1-4,21H,5-7H2,(H4,15,16,17,18,19)
InChIKeySXBOFDLFUZFXQZ-UHFFFAOYSA-N
MW338.76 g/mol
LogP1.64
Rot. Bonds7

About 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3823334) has the molecular formula C13H15ClN6O3 and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3823334
Molecular FormulaC13H15ClN6O3
Molecular Weight338.76 g/mol
Exact Mass338.09
IUPAC Name2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O3/c14-9-3-1-8(2-4-9)7-17-13-18-11(15)10(20(22)23)12(19-13)16-5-6-21/h1-4,21H,5-7H2,(H4,15,16,17,18,19)
InChIKeySXBOFDLFUZFXQZ-UHFFFAOYSA-N
XLogP1.64
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 51.64
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-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol (CID 3823334) is 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol is Nc1nc(NCc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is SXBOFDLFUZFXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O3/c14-9-3-1-8(2-4-9)7-17-13-18-11(15)10(20(22)23)12(19-13)16-5-6-21/h1-4,21H,5-7H2,(H4,15,16,17,18,19).
What are the key properties of 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 338.76 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3823334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).