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

C21H25F3N6O5 — CID 25167580

IUPAC2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
SMILESO=C(CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F3N6O5/c22-21(23,24)35-17-4-2-1-3-14(17)10-26-20-27-11-16(30(33)34)19(29-20)25-9-13-5-7-15(8-6-13)28-18(32)12-31/h1-4,11,13,15,31H,5-10,12H2,(H,28,32)(H2,25,26,27,29)
InChIKeyHPMLWRSJZFNWBB-UHFFFAOYSA-N
MW498.46 g/mol
LogP2.97
Rot. Bonds10

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

2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (PubChem CID 25167580) has the molecular formula C21H25F3N6O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
PubChem CID25167580
Molecular FormulaC21H25F3N6O5
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC Name2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
SMILESO=C(CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F3N6O5/c22-21(23,24)35-17-4-2-1-3-14(17)10-26-20-27-11-16(30(33)34)19(29-20)25-9-13-5-7-15(8-6-13)28-18(32)12-31/h1-4,11,13,15,31H,5-10,12H2,(H,28,32)(H2,25,26,27,29)
InChIKeyHPMLWRSJZFNWBB-UHFFFAOYSA-N
XLogP2.97
TPSA151.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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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
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
4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951425
1-[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyridin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
CID 11951426

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The IUPAC name of 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (CID 25167580) is 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide is O=C(CO)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
The InChIKey is HPMLWRSJZFNWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O5/c22-21(23,24)35-17-4-2-1-3-14(17)10-26-20-27-11-16(30(33)34)19(29-20)25-9-13-5-7-15(8-6-13)28-18(32)12-31/h1-4,11,13,15,31H,5-10,12H2,(H,28,32)(H2,25,26,27,29).
What are the key properties of 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide?
2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide has a molecular weight of 498.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 25167580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).