3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol

C10H13ClN4O4 — CID 114143702

IUPAC3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCc1nc(Cl)nc(NCC2(O)CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O4/c1-6-7(15(17)18)8(14-9(11)13-6)12-4-10(16)2-3-19-5-10/h16H,2-5H2,1H3,(H,12,13,14)
InChIKeyOCBSOKFWASLCFM-UHFFFAOYSA-N
MW288.69 g/mol
LogP0.91
Rot. Bonds4

About 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol

3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol (PubChem CID 114143702) has the molecular formula C10H13ClN4O4 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
PubChem CID114143702
Molecular FormulaC10H13ClN4O4
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
SMILESCc1nc(Cl)nc(NCC2(O)CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O4/c1-6-7(15(17)18)8(14-9(11)13-6)12-4-10(16)2-3-19-5-10/h16H,2-5H2,1H3,(H,12,13,14)
InChIKeyOCBSOKFWASLCFM-UHFFFAOYSA-N
XLogP0.91
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 50.91
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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Related Compounds

1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]oxolan-3-ol
CID 103847711
3-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143806
3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol
CID 106102031
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 106103295
3-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106102670
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
CID 104918033
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
3-[[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106102696

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol (CID 114143702) is 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol is Cc1nc(Cl)nc(NCC2(O)CCOC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol?
The InChIKey is OCBSOKFWASLCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4/c1-6-7(15(17)18)8(14-9(11)13-6)12-4-10(16)2-3-19-5-10/h16H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol?
3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol has a molecular weight of 288.69 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 114143702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).