4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane

C48H66Br2Cl2F6N12O6 — CID 157060590

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane
SMILESBrCCCCBr.C.C.NC1CCC(CNc2nc(NCc3cc(Cl)ccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1
InChIInChI=1S/C23H28ClF3N6O3.C19H22ClF3N6O3.C4H8Br2.2CH4/c24-17-5-8-20(36-23(25,26)27)16(11-17)13-29-22-30-14-19(33(34)35)21(31-22)28-12-15-3-6-18(7-4-15)32-9-1-2-10-32;20-13-3-6-16(32-19(21,22)23)12(7-13)9-26-18-27-10-15(29(30)31)17(28-18)25-8-11-1-4-14(24)5-2-11;5-3-1-2-4-6;;/h5,8,11,14-15,18H,1-4,6-7,9-10,12-13H2,(H2,28,29,30,31);3,6-7,10-11,14H,1-2,4-5,8-9,24H2,(H2,25,26,27,28);1-4H2;2*1H4
InChIKeyABHDODWCSSOKJD-UHFFFAOYSA-N
MW1251.84 g/mol
LogP13.92
Rot. Bonds20

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane

4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane (PubChem CID 157060590) has the molecular formula C48H66Br2Cl2F6N12O6 and a molecular weight of 1251.84 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane
PubChem CID157060590
Molecular FormulaC48H66Br2Cl2F6N12O6
Molecular Weight1251.84 g/mol
Exact Mass1248.29
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane
SMILESBrCCCCBr.C.C.NC1CCC(CNc2nc(NCc3cc(Cl)ccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1
InChIInChI=1S/C23H28ClF3N6O3.C19H22ClF3N6O3.C4H8Br2.2CH4/c24-17-5-8-20(36-23(25,26)27)16(11-17)13-29-22-30-14-19(33(34)35)21(31-22)28-12-15-3-6-18(7-4-15)32-9-1-2-10-32;20-13-3-6-16(32-19(21,22)23)12(7-13)9-26-18-27-10-15(29(30)31)17(28-18)25-8-11-1-4-14(24)5-2-11;5-3-1-2-4-6;;/h5,8,11,14-15,18H,1-4,6-7,9-10,12-13H2,(H2,28,29,30,31);3,6-7,10-11,14H,1-2,4-5,8-9,24H2,(H2,25,26,27,28);1-4H2;2*1H4
InChIKeyABHDODWCSSOKJD-UHFFFAOYSA-N
XLogP13.92
TPSA233.68 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.84
LogP ≤ 513.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane with MolForge

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Related Compounds

4-N-[[4-[(3,5-dichloropyridin-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167443
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169188
N2-[5-chloro-2-(trifluoromethoxy)benzyl]-5-nitro-N4-[(trans-4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 57885537
4-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 57885556
4-N-[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 57885592
N4-[(trans-4-aminocyclohexyl)methyl]-N2-[5-chloro-2-(trifluoromethoxy)benzyl]-5-nitropyrimidine-2,4-diamine
CID 57885651
4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 57885764
4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 57885765
6-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 69061047
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 87602286
2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 91180390

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane (CID 157060590) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane is BrCCCCBr.C.C.NC1CCC(CNc2nc(NCc3cc(Cl)ccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane?
The InChIKey is ABHDODWCSSOKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O3.C19H22ClF3N6O3.C4H8Br2.2CH4/c24-17-5-8-20(36-23(25,26)27)16(11-17)13-29-22-30-14-19(33(34)35)21(31-22)28-12-15-3-6-18(7-4-15)32-9-1-2-10-32;20-13-3-6-16(32-19(21,22)23)12(7-13)9-26-18-27-10-15(29(30)31)17(28-18)25-8-11-1-4-14(24)5-2-11;5-3-1-2-4-6;;/h5,8,11,14-15,18H,1-4,6-7,9-10,12-13H2,(H2,28,29,30,31);3,6-7,10-11,14H,1-2,4-5,8-9,24H2,(H2,25,26,27,28);1-4H2;2*1H4.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane?
4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane has a molecular weight of 1251.84 g/mol, XLogP of 13.92, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;methane is sourced from PubChem (CID 157060590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).