6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one

C20H20N4O6 — CID 3713515

IUPAC6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2ccc(Oc3ncnc(N4CC(C)OC(C)C4)c3[N+](=O)[O-])cc12
InChIInChI=1S/C20H20N4O6/c1-11-6-17(25)30-16-5-4-14(7-15(11)16)29-20-18(24(26)27)19(21-10-22-20)23-8-12(2)28-13(3)9-23/h4-7,10,12-13H,8-9H2,1-3H3
InChIKeyYHNKUVOEVVUQIK-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.21
Rot. Bonds4

About 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one

6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one (PubChem CID 3713515) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one
PubChem CID3713515
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2ccc(Oc3ncnc(N4CC(C)OC(C)C4)c3[N+](=O)[O-])cc12
InChIInChI=1S/C20H20N4O6/c1-11-6-17(25)30-16-5-4-14(7-15(11)16)29-20-18(24(26)27)19(21-10-22-20)23-8-12(2)28-13(3)9-23/h4-7,10,12-13H,8-9H2,1-3H3
InChIKeyYHNKUVOEVVUQIK-UHFFFAOYSA-N
XLogP3.21
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine
CID 3296139
4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
CID 23857461
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396
(E)-[2-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxyphenyl]methylidenehydrazine
CID 74227078
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
1-[5-nitro-6-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 142779782
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one (CID 3713515) is 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one is Cc1cc(=O)oc2ccc(Oc3ncnc(N4CC(C)OC(C)C4)c3[N+](=O)[O-])cc12.
What is the InChIKey of 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one?
The InChIKey is YHNKUVOEVVUQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-11-6-17(25)30-16-5-4-14(7-15(11)16)29-20-18(24(26)27)19(21-10-22-20)23-8-12(2)28-13(3)9-23/h4-7,10,12-13H,8-9H2,1-3H3.
What are the key properties of 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one?
6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one has a molecular weight of 412.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 3713515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).