ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate

C71H69N9O14 — CID 158481240

IUPACethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)CC(=O)N(OCc1ccccc1)c1ncnc(Cc2ccccc2)c1C(=O)OCC.CCOC(=O)c1c(Cc2ccccc2)ncnc1NOCc1ccccc1.CCOC(=O)c1c(O)c2c(Cc3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C26H27N3O6.C24H21N3O5.C21H21N3O3/c1-3-33-23(31)16-22(30)29(35-17-20-13-9-6-10-14-20)25-24(26(32)34-4-2)21(27-18-28-25)15-19-11-7-5-8-12-19;1-2-31-24(30)20-21(28)19-18(13-16-9-5-3-6-10-16)25-15-26-22(19)27(23(20)29)32-14-17-11-7-4-8-12-17;1-2-26-21(25)19-18(13-16-9-5-3-6-10-16)22-15-23-20(19)24-27-14-17-11-7-4-8-12-17/h5-14,18H,3-4,15-17H2,1-2H3;3-12,15,28H,2,13-14H2,1H3;3-12,15H,2,13-14H2,1H3,(H,22,23,24)
InChIKeyHHNTYAAPHUQDNC-UHFFFAOYSA-N
MW1272.38 g/mol
LogP10.34
Rot. Bonds26

About ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate

ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate (PubChem CID 158481240) has the molecular formula C71H69N9O14 and a molecular weight of 1272.38 g/mol. Its IUPAC name is ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
PubChem CID158481240
Molecular FormulaC71H69N9O14
Molecular Weight1272.38 g/mol
Exact Mass1271.50
IUPAC Nameethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)CC(=O)N(OCc1ccccc1)c1ncnc(Cc2ccccc2)c1C(=O)OCC.CCOC(=O)c1c(Cc2ccccc2)ncnc1NOCc1ccccc1.CCOC(=O)c1c(O)c2c(Cc3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C26H27N3O6.C24H21N3O5.C21H21N3O3/c1-3-33-23(31)16-22(30)29(35-17-20-13-9-6-10-14-20)25-24(26(32)34-4-2)21(27-18-28-25)15-19-11-7-5-8-12-19;1-2-31-24(30)20-21(28)19-18(13-16-9-5-3-6-10-16)25-15-26-22(19)27(23(20)29)32-14-17-11-7-4-8-12-17;1-2-26-21(25)19-18(13-16-9-5-3-6-10-16)22-15-23-20(19)24-27-14-17-11-7-4-8-12-17/h5-14,18H,3-4,15-17H2,1-2H3;3-12,15,28H,2,13-14H2,1H3;3-12,15H,2,13-14H2,1H3,(H,22,23,24)
InChIKeyHHNTYAAPHUQDNC-UHFFFAOYSA-N
XLogP10.34
TPSA284.80 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.38
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate (CID 158481240) is ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate is CCOC(=O)CC(=O)N(OCc1ccccc1)c1ncnc(Cc2ccccc2)c1C(=O)OCC.CCOC(=O)c1c(Cc2ccccc2)ncnc1NOCc1ccccc1.CCOC(=O)c1c(O)c2c(Cc3ccccc3)ncnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
The InChIKey is HHNTYAAPHUQDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6.C24H21N3O5.C21H21N3O3/c1-3-33-23(31)16-22(30)29(35-17-20-13-9-6-10-14-20)25-24(26(32)34-4-2)21(27-18-28-25)15-19-11-7-5-8-12-19;1-2-31-24(30)20-21(28)19-18(13-16-9-5-3-6-10-16)25-15-26-22(19)27(23(20)29)32-14-17-11-7-4-8-12-17;1-2-26-21(25)19-18(13-16-9-5-3-6-10-16)22-15-23-20(19)24-27-14-17-11-7-4-8-12-17/h5-14,18H,3-4,15-17H2,1-2H3;3-12,15,28H,2,13-14H2,1H3;3-12,15H,2,13-14H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate?
ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate has a molecular weight of 1272.38 g/mol, XLogP of 10.34, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 158481240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).