[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N2-(3-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10046543
PKC-theta inhibitor
CID 10253430
N2-(2-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431115
N2-(4-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440490
Ethyl 2-[benzyl-[2-[(3-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]acetate
CID 127048471
Ethyl 2-[benzyl-[2-(3-methoxyanilino)-5-nitropyrimidin-4-yl]amino]acetate
CID 127051760
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11605627
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951077
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951248
5-nitro-N4-piperidin-4-ylmethyl-N2-(2-trifluoromethoxy-benzyl)-pyridine-2,4-diamine
CID 11951249
5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951252

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).