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

C48H68Br2F8N10O2 — CID 159021004

IUPAC4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane
SMILESBrCCCCBr.C.C.Fc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2F)CC1
InChIInChI=1S/C23H29F4N5O.C19H23F4N5O.C4H8Br2.2CH4/c24-19-15-30-22(29-14-17-5-1-2-6-20(17)33-23(25,26)27)31-21(19)28-13-16-7-9-18(10-8-16)32-11-3-4-12-32;20-15-11-27-18(28-17(15)25-9-12-5-7-14(24)8-6-12)26-10-13-3-1-2-4-16(13)29-19(21,22)23;5-3-1-2-4-6;;/h1-2,5-6,15-16,18H,3-4,7-14H2,(H2,28,29,30,31);1-4,11-12,14H,5-10,24H2,(H2,25,26,27,28);1-4H2;2*1H4
InChIKeyJTRRSJFVLFTYGP-UHFFFAOYSA-N
MW1128.93 g/mol
LogP13.08
Rot. Bonds18

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

4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane (PubChem CID 159021004) has the molecular formula C48H68Br2F8N10O2 and a molecular weight of 1128.93 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane
PubChem CID159021004
Molecular FormulaC48H68Br2F8N10O2
Molecular Weight1128.93 g/mol
Exact Mass1126.38
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane
SMILESBrCCCCBr.C.C.Fc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2F)CC1
InChIInChI=1S/C23H29F4N5O.C19H23F4N5O.C4H8Br2.2CH4/c24-19-15-30-22(29-14-17-5-1-2-6-20(17)33-23(25,26)27)31-21(19)28-13-16-7-9-18(10-8-16)32-11-3-4-12-32;20-15-11-27-18(28-17(15)25-9-12-5-7-14(24)8-6-12)26-10-13-3-1-2-4-16(13)29-19(21,22)23;5-3-1-2-4-6;;/h1-2,5-6,15-16,18H,3-4,7-14H2,(H2,28,29,30,31);1-4,11-12,14H,5-10,24H2,(H2,25,26,27,28);1-4H2;2*1H4
InChIKeyJTRRSJFVLFTYGP-UHFFFAOYSA-N
XLogP13.08
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.93
LogP ≤ 513.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane (CID 159021004) is 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane is BrCCCCBr.C.C.Fc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC2)CC1.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2F)CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane?
The InChIKey is JTRRSJFVLFTYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O.C19H23F4N5O.C4H8Br2.2CH4/c24-19-15-30-22(29-14-17-5-1-2-6-20(17)33-23(25,26)27)31-21(19)28-13-16-7-9-18(10-8-16)32-11-3-4-12-32;20-15-11-27-18(28-17(15)25-9-12-5-7-14(24)8-6-12)26-10-13-3-1-2-4-16(13)29-19(21,22)23;5-3-1-2-4-6;;/h1-2,5-6,15-16,18H,3-4,7-14H2,(H2,28,29,30,31);1-4,11-12,14H,5-10,24H2,(H2,25,26,27,28);1-4H2;2*1H4.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane?
4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane has a molecular weight of 1128.93 g/mol, XLogP of 13.08, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 159021004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).