[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol

C9H11ClN4O3 — CID 112627029

IUPAC[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESO=[N+]([O-])c1c(Cl)ncnc1N1CCC(CO)C1
InChIInChI=1S/C9H11ClN4O3/c10-8-7(14(16)17)9(12-5-11-8)13-2-1-6(3-13)4-15/h5-6,15H,1-4H2
InChIKeyGTNHETYGTMOIMU-UHFFFAOYSA-N
MW258.66 g/mol
LogP0.86
Rot. Bonds3

About [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol

[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 112627029) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.66 g/mol. Its IUPAC name is [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID112627029
Molecular FormulaC9H11ClN4O3
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Name[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESO=[N+]([O-])c1c(Cl)ncnc1N1CCC(CO)C1
InChIInChI=1S/C9H11ClN4O3/c10-8-7(14(16)17)9(12-5-11-8)13-2-1-6(3-13)4-15/h5-6,15H,1-4H2
InChIKeyGTNHETYGTMOIMU-UHFFFAOYSA-N
XLogP0.86
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.86
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

2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
[1-(6-chloro-5-ethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627020
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
4-chloro-6-(4-ethoxypiperidin-1-yl)-5-nitropyrimidine
CID 62100534
[4-(6-chloro-5-nitropyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777961
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
CID 87602022
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
CID 63161766
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol (CID 112627029) is [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol is O=[N+]([O-])c1c(Cl)ncnc1N1CCC(CO)C1.
What is the InChIKey of [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is GTNHETYGTMOIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3/c10-8-7(14(16)17)9(12-5-11-8)13-2-1-6(3-13)4-15/h5-6,15H,1-4H2.
What are the key properties of [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol?
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 258.66 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112627029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).