5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

C9H12N4O3 — CID 61145596

IUPAC5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCCO2)nc1
InChIInChI=1S/C9H12N4O3/c14-13(15)7-4-10-9(11-5-7)12-6-8-2-1-3-16-8/h4-5,8H,1-3,6H2,(H,10,11,12)
InChIKeyBEDCPUGZCBLHAO-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.98
Rot. Bonds4

About 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 61145596) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID61145596
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCCO2)nc1
InChIInChI=1S/C9H12N4O3/c14-13(15)7-4-10-9(11-5-7)12-6-8-2-1-3-16-8/h4-5,8H,1-3,6H2,(H,10,11,12)
InChIKeyBEDCPUGZCBLHAO-UHFFFAOYSA-N
XLogP0.98
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
5-nitro-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
CID 102770422
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine
CID 82238079
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
CID 63243364
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
2-nitro-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 115585307
5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
CID 80772498
morpholin-4-yl-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252032
N-[(3-methylcyclopentyl)methyl]-5-nitropyrimidin-2-amine
CID 107414046

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 61145596) is 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCC2CCCO2)nc1.
What is the InChIKey of 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is BEDCPUGZCBLHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c14-13(15)7-4-10-9(11-5-7)12-6-8-2-1-3-16-8/h4-5,8H,1-3,6H2,(H,10,11,12).
What are the key properties of 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 224.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 61145596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).