2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate

C34H36N6O11 — CID 158566993

IUPAC2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate
SMILESCOc1cc(Cc2cnc(NC(=O)OCC(C)c3ccccc3[N+](=O)[O-])nc2NC(=O)OCC(C)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C34H36N6O11/c1-20(24-10-6-8-12-26(24)39(43)44)18-50-33(41)37-31-23(14-22-15-28(47-3)30(49-5)29(16-22)48-4)17-35-32(36-31)38-34(42)51-19-21(2)25-11-7-9-13-27(25)40(45)46/h6-13,15-17,20-21H,14,18-19H2,1-5H3,(H2,35,36,37,38,41,42)
InChIKeyPKRSZOSDHSGJKO-UHFFFAOYSA-N
MW704.69 g/mol
LogP6.61
Rot. Bonds15

About 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate

2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate (PubChem CID 158566993) has the molecular formula C34H36N6O11 and a molecular weight of 704.69 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate
PubChem CID158566993
Molecular FormulaC34H36N6O11
Molecular Weight704.69 g/mol
Exact Mass704.24
IUPAC Name2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate
SMILESCOc1cc(Cc2cnc(NC(=O)OCC(C)c3ccccc3[N+](=O)[O-])nc2NC(=O)OCC(C)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C34H36N6O11/c1-20(24-10-6-8-12-26(24)39(43)44)18-50-33(41)37-31-23(14-22-15-28(47-3)30(49-5)29(16-22)48-4)17-35-32(36-31)38-34(42)51-19-21(2)25-11-7-9-13-27(25)40(45)46/h6-13,15-17,20-21H,14,18-19H2,1-5H3,(H2,35,36,37,38,41,42)
InChIKeyPKRSZOSDHSGJKO-UHFFFAOYSA-N
XLogP6.61
TPSA216.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate (CID 158566993) is 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate is COc1cc(Cc2cnc(NC(=O)OCC(C)c3ccccc3[N+](=O)[O-])nc2NC(=O)OCC(C)c2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate?
The InChIKey is PKRSZOSDHSGJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O11/c1-20(24-10-6-8-12-26(24)39(43)44)18-50-33(41)37-31-23(14-22-15-28(47-3)30(49-5)29(16-22)48-4)17-35-32(36-31)38-34(42)51-19-21(2)25-11-7-9-13-27(25)40(45)46/h6-13,15-17,20-21H,14,18-19H2,1-5H3,(H2,35,36,37,38,41,42).
What are the key properties of 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate?
2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate has a molecular weight of 704.69 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propyl N-[2-[2-(2-nitrophenyl)propoxycarbonylamino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 158566993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).