4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one

C20H21N5O6 — CID 23857461

IUPAC4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
SMILESCOCc1cc(=O)oc2cc(Oc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])ccc12
InChIInChI=1S/C20H21N5O6/c1-23-5-7-24(8-6-23)19-18(25(27)28)20(22-12-21-19)30-14-3-4-15-13(11-29-2)9-17(26)31-16(15)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyVWVWFBHITHVVCS-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.18
Rot. Bonds6

About 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one

4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one (PubChem CID 23857461) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
PubChem CID23857461
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
SMILESCOCc1cc(=O)oc2cc(Oc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])ccc12
InChIInChI=1S/C20H21N5O6/c1-23-5-7-24(8-6-23)19-18(25(27)28)20(22-12-21-19)30-14-3-4-15-13(11-29-2)9-17(26)31-16(15)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyVWVWFBHITHVVCS-UHFFFAOYSA-N
XLogP2.18
TPSA124.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
6-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxy-4-methylchromen-2-one
CID 3713515
ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
CID 3667802
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
1-[7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-1-benzofuran-2-yl]ethanone
CID 3340403
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
4-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]morpholine
CID 23489641
1-[5-nitro-6-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 142779782
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one?
The IUPAC name of 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one (CID 23857461) is 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one.
What is the SMILES notation for 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one?
The canonical SMILES for 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one is COCc1cc(=O)oc2cc(Oc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])ccc12.
What is the InChIKey of 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one?
The InChIKey is VWVWFBHITHVVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-23-5-7-24(8-6-23)19-18(25(27)28)20(22-12-21-19)30-14-3-4-15-13(11-29-2)9-17(26)31-16(15)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one?
4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one has a molecular weight of 427.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one is sourced from PubChem (CID 23857461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).