N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide

C21H25F3N6O4 — CID 25167712

IUPACN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F3N6O4/c1-13(31)28-16-8-6-14(7-9-16)10-25-19-17(30(32)33)12-27-20(29-19)26-11-15-4-2-3-5-18(15)34-21(22,23)24/h2-5,12,14,16H,6-11H2,1H3,(H,28,31)(H2,25,26,27,29)
InChIKeySLGSDVUQQCQHJE-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.00
Rot. Bonds9

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (PubChem CID 25167712) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
PubChem CID25167712
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F3N6O4/c1-13(31)28-16-8-6-14(7-9-16)10-25-19-17(30(32)33)12-27-20(29-19)26-11-15-4-2-3-5-18(15)34-21(22,23)24/h2-5,12,14,16H,6-11H2,1H3,(H,28,31)(H2,25,26,27,29)
InChIKeySLGSDVUQQCQHJE-UHFFFAOYSA-N
XLogP4.00
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.00
H-Bond Donors ≤ 53
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-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (CID 25167712) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The InChIKey is SLGSDVUQQCQHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O4/c1-13(31)28-16-8-6-14(7-9-16)10-25-19-17(30(32)33)12-27-20(29-19)26-11-15-4-2-3-5-18(15)34-21(22,23)24/h2-5,12,14,16H,6-11H2,1H3,(H,28,31)(H2,25,26,27,29).
What are the key properties of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide has a molecular weight of 482.46 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 25167712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).