ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate

C33H42N6O6 — CID 71043097

IUPACethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CNc3ncc([N+](=O)[O-])c(NCC4CCC(NC(=O)OC(C)(C)C)CC4)n3)c2C)c1
InChIInChI=1S/C33H42N6O6/c1-6-44-30(40)24-10-7-9-23(17-24)27-12-8-11-25(21(27)2)19-35-31-36-20-28(39(42)43)29(38-31)34-18-22-13-15-26(16-14-22)37-32(41)45-33(3,4)5/h7-12,17,20,22,26H,6,13-16,18-19H2,1-5H3,(H,37,41)(H2,34,35,36,38)
InChIKeyIVPSWZWCNJCICE-UHFFFAOYSA-N
MW618.74 g/mol
LogP6.64
Rot. Bonds11

About ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate

ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate (PubChem CID 71043097) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
PubChem CID71043097
Molecular FormulaC33H42N6O6
Molecular Weight618.74 g/mol
Exact Mass618.32
IUPAC Nameethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CNc3ncc([N+](=O)[O-])c(NCC4CCC(NC(=O)OC(C)(C)C)CC4)n3)c2C)c1
InChIInChI=1S/C33H42N6O6/c1-6-44-30(40)24-10-7-9-23(17-24)27-12-8-11-25(21(27)2)19-35-31-36-20-28(39(42)43)29(38-31)34-18-22-13-15-26(16-14-22)37-32(41)45-33(3,4)5/h7-12,17,20,22,26H,6,13-16,18-19H2,1-5H3,(H,37,41)(H2,34,35,36,38)
InChIKeyIVPSWZWCNJCICE-UHFFFAOYSA-N
XLogP6.64
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate (CID 71043097) is ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(CNc3ncc([N+](=O)[O-])c(NCC4CCC(NC(=O)OC(C)(C)C)CC4)n3)c2C)c1.
What is the InChIKey of ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate?
The InChIKey is IVPSWZWCNJCICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-6-44-30(40)24-10-7-9-23(17-24)27-12-8-11-25(21(27)2)19-35-31-36-20-28(39(42)43)29(38-31)34-18-22-13-15-26(16-14-22)37-32(41)45-33(3,4)5/h7-12,17,20,22,26H,6,13-16,18-19H2,1-5H3,(H,37,41)(H2,34,35,36,38).
What are the key properties of ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate?
ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate has a molecular weight of 618.74 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 71043097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).