ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate

C25H24N4O9 — CID 3667802

IUPACethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc3c(COC)cc(=O)oc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O9/c1-3-35-21(30)8-9-28(13-18-5-4-10-36-18)24-23(29(32)33)25(27-15-26-24)37-17-6-7-19-16(14-34-2)11-22(31)38-20(19)12-17/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3
InChIKeyMLGPORHJLDWBFH-UHFFFAOYSA-N
MW524.49 g/mol
LogP3.98
Rot. Bonds12

About ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate

ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate (PubChem CID 3667802) has the molecular formula C25H24N4O9 and a molecular weight of 524.49 g/mol. Its IUPAC name is ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
PubChem CID3667802
Molecular FormulaC25H24N4O9
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC Nameethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc3c(COC)cc(=O)oc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C25H24N4O9/c1-3-35-21(30)8-9-28(13-18-5-4-10-36-18)24-23(29(32)33)25(27-15-26-24)37-17-6-7-19-16(14-34-2)11-22(31)38-20(19)12-17/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3
InChIKeyMLGPORHJLDWBFH-UHFFFAOYSA-N
XLogP3.98
TPSA160.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3851397
ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate
CID 3559109
ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3838017
methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate
CID 3836943
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
CID 4987808
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(2-phenoxyethylamino)pyrimidin-4-yl]amino]propanoate
CID 3803744
4-(methoxymethyl)-7-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxychromen-2-one
CID 23857461
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]propanoate
CID 3740893
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate (CID 3667802) is ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc3c(COC)cc(=O)oc3c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate?
The InChIKey is MLGPORHJLDWBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O9/c1-3-35-21(30)8-9-28(13-18-5-4-10-36-18)24-23(29(32)33)25(27-15-26-24)37-17-6-7-19-16(14-34-2)11-22(31)38-20(19)12-17/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3.
What are the key properties of ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate?
ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate has a molecular weight of 524.49 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 3667802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).