3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol

C10H15N5O4 — CID 106103295

IUPAC3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
SMILESCNc1ncc([N+](=O)[O-])c(NCC2(O)CCOC2)n1
InChIInChI=1S/C10H15N5O4/c1-11-9-12-4-7(15(17)18)8(14-9)13-5-10(16)2-3-19-6-10/h4,16H,2-3,5-6H2,1H3,(H2,11,12,13,14)
InChIKeyFWKXXPLXPNOQCU-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.01
Rot. Bonds5

About 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol

3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol (PubChem CID 106103295) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
PubChem CID106103295
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
SMILESCNc1ncc([N+](=O)[O-])c(NCC2(O)CCOC2)n1
InChIInChI=1S/C10H15N5O4/c1-11-9-12-4-7(15(17)18)8(14-9)13-5-10(16)2-3-19-6-10/h4,16H,2-3,5-6H2,1H3,(H2,11,12,13,14)
InChIKeyFWKXXPLXPNOQCU-UHFFFAOYSA-N
XLogP-0.01
TPSA122.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.01
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 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol (CID 106103295) is 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol is CNc1ncc([N+](=O)[O-])c(NCC2(O)CCOC2)n1.
What is the InChIKey of 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol?
The InChIKey is FWKXXPLXPNOQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-11-9-12-4-7(15(17)18)8(14-9)13-5-10(16)2-3-19-6-10/h4,16H,2-3,5-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol?
3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol has a molecular weight of 269.26 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106103295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).