5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine

C10H15N5O3 — CID 114131309

IUPAC5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCCC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O3/c11-9-8(15(16)17)10(14-6-13-9)12-3-1-7-2-4-18-5-7/h6-7H,1-5H2,(H3,11,12,13,14)
InChIKeyLVGYKJMSYLKRCV-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.81
Rot. Bonds5

About 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine

5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 114131309) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID114131309
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCCC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O3/c11-9-8(15(16)17)10(14-6-13-9)12-3-1-7-2-4-18-5-7/h6-7H,1-5H2,(H3,11,12,13,14)
InChIKeyLVGYKJMSYLKRCV-UHFFFAOYSA-N
XLogP0.81
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
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 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine (CID 114131309) is 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine is Nc1ncnc(NCCC2CCOC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is LVGYKJMSYLKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c11-9-8(15(16)17)10(14-6-13-9)12-3-1-7-2-4-18-5-7/h6-7H,1-5H2,(H3,11,12,13,14).
What are the key properties of 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine?
5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 253.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[2-(oxolan-3-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114131309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).