4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine

C13H19ClN4O2 — CID 63161766

IUPAC4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
SMILESCCC1(CC)CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19ClN4O2/c1-3-13(4-2)5-7-17(8-6-13)12-10(18(19)20)11(14)15-9-16-12/h9H,3-8H2,1-2H3
InChIKeyJPWVNMJFLRPQJN-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.44
Rot. Bonds4

About 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine

4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine (PubChem CID 63161766) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
PubChem CID63161766
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
SMILESCCC1(CC)CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19ClN4O2/c1-3-13(4-2)5-7-17(8-6-13)12-10(18(19)20)11(14)15-9-16-12/h9H,3-8H2,1-2H3
InChIKeyJPWVNMJFLRPQJN-UHFFFAOYSA-N
XLogP3.44
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.44
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

4-chloro-6-(4-ethoxypiperidin-1-yl)-5-nitropyrimidine
CID 62100534
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
CID 102745056
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
CID 87602022
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
1'-(6-chloro-5-nitropyrimidin-4-yl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774534
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine (CID 63161766) is 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine is CCC1(CC)CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine?
The InChIKey is JPWVNMJFLRPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-3-13(4-2)5-7-17(8-6-13)12-10(18(19)20)11(14)15-9-16-12/h9H,3-8H2,1-2H3.
What are the key properties of 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine?
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine has a molecular weight of 298.77 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 63161766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).