4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C26H28F4N6O3 — CID 25169459

IUPAC4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccc(F)c2)CC1
InChIInChI=1S/C26H28F4N6O3/c27-20-6-3-4-18(12-20)14-31-21-10-8-17(9-11-21)13-32-24-22(36(37)38)16-34-25(35-24)33-15-19-5-1-2-7-23(19)39-26(28,29)30/h1-7,12,16-17,21,31H,8-11,13-15H2,(H2,32,33,34,35)
InChIKeyXEMNBKNUBRFWTB-UHFFFAOYSA-N
MW548.54 g/mol
LogP5.80
Rot. Bonds11

About 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25169459) has the molecular formula C26H28F4N6O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25169459
Molecular FormulaC26H28F4N6O3
Molecular Weight548.54 g/mol
Exact Mass548.22
IUPAC Name4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccc(F)c2)CC1
InChIInChI=1S/C26H28F4N6O3/c27-20-6-3-4-18(12-20)14-31-21-10-8-17(9-11-21)13-32-24-22(36(37)38)16-34-25(35-24)33-15-19-5-1-2-7-23(19)39-26(28,29)30/h1-7,12,16-17,21,31H,8-11,13-15H2,(H2,32,33,34,35)
InChIKeyXEMNBKNUBRFWTB-UHFFFAOYSA-N
XLogP5.80
TPSA114.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 55.80
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'}

Analyze 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 7446717
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
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 16728886
N4-benzyl-N2-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3318525
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 16338678
US9617225, Example 102
CID 89979325
N2-(4-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 44440490
5-[4-[(4-Methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine
CID 177655511
N4-(2-methoxybenzyl)-5-nitropyrimidine-4,6-diamine
CID 4438658
N,N'-bis(4-methoxybenzyl)-5-nitropyrimidine-4,6-diamine
CID 2835960

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25169459) is 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccc(F)c2)CC1.
What is the InChIKey of 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XEMNBKNUBRFWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O3/c27-20-6-3-4-18(12-20)14-31-21-10-8-17(9-11-21)13-32-24-22(36(37)38)16-34-25(35-24)33-15-19-5-1-2-7-23(19)39-26(28,29)30/h1-7,12,16-17,21,31H,8-11,13-15H2,(H2,32,33,34,35).
What are the key properties of 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 548.54 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25169459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).