[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate

C24H29F3N6O5 — CID 25168242

IUPAC[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C24H29F3N6O5/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31)
InChIKeyYVRBTYCEGIIGDN-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.11
Rot. Bonds10

About [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate

[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate (PubChem CID 25168242) has the molecular formula C24H29F3N6O5 and a molecular weight of 538.53 g/mol. Its IUPAC name is [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate
PubChem CID25168242
Molecular FormulaC24H29F3N6O5
Molecular Weight538.53 g/mol
Exact Mass538.22
IUPAC Name[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C24H29F3N6O5/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31)
InChIKeyYVRBTYCEGIIGDN-UHFFFAOYSA-N
XLogP4.11
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
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 [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
The IUPAC name of [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate (CID 25168242) is [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate.
What is the SMILES notation for [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
The canonical SMILES for [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate is CC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
The InChIKey is YVRBTYCEGIIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O5/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31).
What are the key properties of [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate has a molecular weight of 538.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate is sourced from PubChem (CID 25168242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).