3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol

C11H15ClN4O3 — CID 114043276

IUPAC3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
SMILESO=[N+]([O-])c1cnc(Cl)nc1N1CCCC1CCCO
InChIInChI=1S/C11H15ClN4O3/c12-11-13-7-9(16(18)19)10(14-11)15-5-1-3-8(15)4-2-6-17/h7-8,17H,1-6H2
InChIKeyGRTIWYZTTOISQX-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.78
Rot. Bonds5

About 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol

3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol (PubChem CID 114043276) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
PubChem CID114043276
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
SMILESO=[N+]([O-])c1cnc(Cl)nc1N1CCCC1CCCO
InChIInChI=1S/C11H15ClN4O3/c12-11-13-7-9(16(18)19)10(14-11)15-5-1-3-8(15)4-2-6-17/h7-8,17H,1-6H2
InChIKeyGRTIWYZTTOISQX-UHFFFAOYSA-N
XLogP1.78
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.78
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

1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
3-[1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 66279191
3-[1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 83271926
3-[1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 62477248
4-[[4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitropyrimidin-2-yl]amino]benzamide
CID 67210289
[1-(2-amino-5-nitropyrimidin-4-yl)piperidin-2-yl]methanol
CID 114044486
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
[1-(2-chloro-5-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 79075782
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol (CID 114043276) is 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol is O=[N+]([O-])c1cnc(Cl)nc1N1CCCC1CCCO.
What is the InChIKey of 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol?
The InChIKey is GRTIWYZTTOISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c12-11-13-7-9(16(18)19)10(14-11)15-5-1-3-8(15)4-2-6-17/h7-8,17H,1-6H2.
What are the key properties of 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol?
3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol has a molecular weight of 286.72 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 114043276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).