4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine

C9H11ClN4O2 — CID 62102665

IUPAC4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
SMILESCC1CCCN1c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2/c1-6-3-2-4-13(6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3
InChIKeyYGTBKHQKSBXWKV-UHFFFAOYSA-N
MW242.67 g/mol
LogP2.03
Rot. Bonds2

About 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine

4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine (PubChem CID 62102665) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
PubChem CID62102665
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
SMILESCC1CCCN1c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2/c1-6-3-2-4-13(6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3
InChIKeyYGTBKHQKSBXWKV-UHFFFAOYSA-N
XLogP2.03
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931251
4-(6-chloro-5-nitropyrimidin-4-yl)-3-methylmorpholine
CID 62102340
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23485443
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
6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487885
4-(2-methylpiperidin-1-yl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23492185
4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine
CID 23492126
6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine (CID 62102665) is 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine is CC1CCCN1c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine?
The InChIKey is YGTBKHQKSBXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-6-3-2-4-13(6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3.
What are the key properties of 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine?
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine has a molecular weight of 242.67 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 62102665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).