N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine

C16H19N5O3 — CID 2913057

IUPACN-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCc1nc(N2CCOCC2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-12-14(21(22)23)15(17-11-13-5-3-2-4-6-13)19-16(18-12)20-7-9-24-10-8-20/h2-6H,7-11H2,1H3,(H,17,18,19)
InChIKeyAQDBQEAYEZASET-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.14
Rot. Bonds5

About N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine

N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine (PubChem CID 2913057) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine
PubChem CID2913057
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC NameN-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCc1nc(N2CCOCC2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-12-14(21(22)23)15(17-11-13-5-3-2-4-6-13)19-16(18-12)20-7-9-24-10-8-20/h2-6H,7-11H2,1H3,(H,17,18,19)
InChIKeyAQDBQEAYEZASET-UHFFFAOYSA-N
XLogP2.14
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine (CID 2913057) is N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine is Cc1nc(N2CCOCC2)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine?
The InChIKey is AQDBQEAYEZASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-12-14(21(22)23)15(17-11-13-5-3-2-4-6-13)19-16(18-12)20-7-9-24-10-8-20/h2-6H,7-11H2,1H3,(H,17,18,19).
What are the key properties of N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine?
N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine has a molecular weight of 329.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 2913057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).