ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate

C26H37ClN6O6 — CID 58784286

IUPACethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COCCN=[N+]=[N-])N=C(OC)N(CCCN(C)C(=O)OC(C)(C)C)C1c1ccccc1Cl
InChIInChI=1S/C26H37ClN6O6/c1-7-38-23(34)21-20(17-37-16-13-29-31-28)30-24(36-6)33(22(21)18-11-8-9-12-19(18)27)15-10-14-32(5)25(35)39-26(2,3)4/h8-9,11-12,22H,7,10,13-17H2,1-6H3
InChIKeySKCYYRWCFGQECM-UHFFFAOYSA-N
MW565.07 g/mol
LogP5.10
Rot. Bonds12

About ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate

ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58784286) has the molecular formula C26H37ClN6O6 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
PubChem CID58784286
Molecular FormulaC26H37ClN6O6
Molecular Weight565.07 g/mol
Exact Mass564.25
IUPAC Nameethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COCCN=[N+]=[N-])N=C(OC)N(CCCN(C)C(=O)OC(C)(C)C)C1c1ccccc1Cl
InChIInChI=1S/C26H37ClN6O6/c1-7-38-23(34)21-20(17-37-16-13-29-31-28)30-24(36-6)33(22(21)18-11-8-9-12-19(18)27)15-10-14-32(5)25(35)39-26(2,3)4/h8-9,11-12,22H,7,10,13-17H2,1-6H3
InChIKeySKCYYRWCFGQECM-UHFFFAOYSA-N
XLogP5.10
TPSA138.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate (CID 58784286) is ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COCCN=[N+]=[N-])N=C(OC)N(CCCN(C)C(=O)OC(C)(C)C)C1c1ccccc1Cl.
What is the InChIKey of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is SKCYYRWCFGQECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O6/c1-7-38-23(34)21-20(17-37-16-13-29-31-28)30-24(36-6)33(22(21)18-11-8-9-12-19(18)27)15-10-14-32(5)25(35)39-26(2,3)4/h8-9,11-12,22H,7,10,13-17H2,1-6H3.
What are the key properties of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate?
ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58784286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).