methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate

C26H28N10O6 — CID 177433438

IUPACmethyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(/N=C/c1ccccn1)c1cc(N(CC(=O)NCC(=O)OC)/N=C/c2ccccn2)ncn1
InChIInChI=1S/C26H28N10O6/c1-41-25(39)14-29-23(37)16-35(33-12-19-7-3-5-9-27-19)21-11-22(32-18-31-21)36(17-24(38)30-15-26(40)42-2)34-13-20-8-4-6-10-28-20/h3-13,18H,14-17H2,1-2H3,(H,29,37)(H,30,38)/b33-12+,34-13+
InChIKeyCQWMMJBEUBCBDB-DYUQZJOOSA-N
MW576.57 g/mol
LogP-0.47
Rot. Bonds14

About methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate

methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate (PubChem CID 177433438) has the molecular formula C26H28N10O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate
PubChem CID177433438
Molecular FormulaC26H28N10O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Namemethyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(/N=C/c1ccccn1)c1cc(N(CC(=O)NCC(=O)OC)/N=C/c2ccccn2)ncn1
InChIInChI=1S/C26H28N10O6/c1-41-25(39)14-29-23(37)16-35(33-12-19-7-3-5-9-27-19)21-11-22(32-18-31-21)36(17-24(38)30-15-26(40)42-2)34-13-20-8-4-6-10-28-20/h3-13,18H,14-17H2,1-2H3,(H,29,37)(H,30,38)/b33-12+,34-13+
InChIKeyCQWMMJBEUBCBDB-DYUQZJOOSA-N
XLogP-0.47
TPSA193.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate (CID 177433438) is methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(/N=C/c1ccccn1)c1cc(N(CC(=O)NCC(=O)OC)/N=C/c2ccccn2)ncn1.
What is the InChIKey of methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate?
The InChIKey is CQWMMJBEUBCBDB-DYUQZJOOSA-N. The full InChI is InChI=1S/C26H28N10O6/c1-41-25(39)14-29-23(37)16-35(33-12-19-7-3-5-9-27-19)21-11-22(32-18-31-21)36(17-24(38)30-15-26(40)42-2)34-13-20-8-4-6-10-28-20/h3-13,18H,14-17H2,1-2H3,(H,29,37)(H,30,38)/b33-12+,34-13+.
What are the key properties of methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate?
methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate has a molecular weight of 576.57 g/mol, XLogP of -0.47, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[6-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]-[(E)-pyridin-2-ylmethylideneamino]amino]acetyl]amino]acetate is sourced from PubChem (CID 177433438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).