N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide

C19H21ClN4O6 — CID 90633784

IUPACN-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC2CCC(Oc3ncc(Cl)cn3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21ClN4O6/c1-28-16-7-14(15(24(26)27)8-17(16)29-2)18(25)23-12-3-5-13(6-4-12)30-19-21-9-11(20)10-22-19/h7-10,12-13H,3-6H2,1-2H3,(H,23,25)
InChIKeyHVJPCOSKWLGNJY-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.18
Rot. Bonds7

About N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide

N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 90633784) has the molecular formula C19H21ClN4O6 and a molecular weight of 436.85 g/mol. Its IUPAC name is N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID90633784
Molecular FormulaC19H21ClN4O6
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC NameN-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC2CCC(Oc3ncc(Cl)cn3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21ClN4O6/c1-28-16-7-14(15(24(26)27)8-17(16)29-2)18(25)23-12-3-5-13(6-4-12)30-19-21-9-11(20)10-22-19/h7-10,12-13H,3-6H2,1-2H3,(H,23,25)
InChIKeyHVJPCOSKWLGNJY-UHFFFAOYSA-N
XLogP3.18
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide (CID 90633784) is N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC2CCC(Oc3ncc(Cl)cn3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is HVJPCOSKWLGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6/c1-28-16-7-14(15(24(26)27)8-17(16)29-2)18(25)23-12-3-5-13(6-4-12)30-19-21-9-11(20)10-22-19/h7-10,12-13H,3-6H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 436.85 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 90633784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).