[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol

C10H13ClN4O4 — CID 114170521

IUPAC[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
SMILESO=[N+]([O-])c1c(Cl)ncnc1NC1(CO)CCOCC1
InChIInChI=1S/C10H13ClN4O4/c11-8-7(15(17)18)9(13-6-12-8)14-10(5-16)1-3-19-4-2-10/h6,16H,1-5H2,(H,12,13,14)
InChIKeyBSEZBRJPXLMNEQ-UHFFFAOYSA-N
MW288.69 g/mol
LogP0.99
Rot. Bonds4

About [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol

[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol (PubChem CID 114170521) has the molecular formula C10H13ClN4O4 and a molecular weight of 288.69 g/mol. Its IUPAC name is [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
PubChem CID114170521
Molecular FormulaC10H13ClN4O4
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
SMILESO=[N+]([O-])c1c(Cl)ncnc1NC1(CO)CCOCC1
InChIInChI=1S/C10H13ClN4O4/c11-8-7(15(17)18)9(13-6-12-8)14-10(5-16)1-3-19-4-2-10/h6,16H,1-5H2,(H,12,13,14)
InChIKeyBSEZBRJPXLMNEQ-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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

[4-[(6-amino-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106301168
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991
ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate
CID 142740118
[4-[(6-methyl-3-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106299450
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126
[4-[(4-chloro-1,2,5-thiadiazol-3-yl)amino]oxan-4-yl]methanol
CID 106300603
[4-[(5-bromopyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106299315
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
CID 108773252
[4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106300137
[4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106301522

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol?
The IUPAC name of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol (CID 114170521) is [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol?
The canonical SMILES for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol is O=[N+]([O-])c1c(Cl)ncnc1NC1(CO)CCOCC1.
What is the InChIKey of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol?
The InChIKey is BSEZBRJPXLMNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4/c11-8-7(15(17)18)9(13-6-12-8)14-10(5-16)1-3-19-4-2-10/h6,16H,1-5H2,(H,12,13,14).
What are the key properties of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol?
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol has a molecular weight of 288.69 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol is sourced from PubChem (CID 114170521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).