4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine

C12H17ClN4O3 — CID 102745056

IUPAC4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(c2ncnc(Cl)c2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C12H17ClN4O3/c1-11(2)5-16(6-12(3,4)20-11)10-8(17(18)19)9(13)14-7-15-10/h7H,5-6H2,1-4H3
InChIKeyOMNPSCSAICCXFW-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.43
Rot. Bonds2

About 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine

4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine (PubChem CID 102745056) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine.

Molecular Properties

Compound Name4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
PubChem CID102745056
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(c2ncnc(Cl)c2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C12H17ClN4O3/c1-11(2)5-16(6-12(3,4)20-11)10-8(17(18)19)9(13)14-7-15-10/h7H,5-6H2,1-4H3
InChIKeyOMNPSCSAICCXFW-UHFFFAOYSA-N
XLogP2.43
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.43
H-Bond Donors ≤ 50
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

[4-(6-chloro-5-nitropyrimidin-4-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777961
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-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
CID 87602022
4-chloro-6-(4-ethoxypiperidin-1-yl)-5-nitropyrimidine
CID 62100534
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
4-(6-chloro-5-nitropyrimidin-4-yl)-3-methylmorpholine
CID 62102340
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine?
The IUPAC name of 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine (CID 102745056) is 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine.
What is the SMILES notation for 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine?
The canonical SMILES for 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine is CC1(C)CN(c2ncnc(Cl)c2[N+](=O)[O-])CC(C)(C)O1.
What is the InChIKey of 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine?
The InChIKey is OMNPSCSAICCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-11(2)5-16(6-12(3,4)20-11)10-8(17(18)19)9(13)14-7-15-10/h7H,5-6H2,1-4H3.
What are the key properties of 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine?
4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine has a molecular weight of 300.75 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine is sourced from PubChem (CID 102745056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).