5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C24H27F3N8O3 — CID 25167579

IUPAC5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cncnc2)CC1
InChIInChI=1S/C24H27F3N8O3/c25-24(26,27)38-21-4-2-1-3-18(21)13-32-23-33-14-20(35(36)37)22(34-23)31-11-16-5-7-19(8-6-16)30-12-17-9-28-15-29-10-17/h1-4,9-10,14-16,19,30H,5-8,11-13H2,(H2,31,32,33,34)
InChIKeyXGFYUCLSOWEJJD-UHFFFAOYSA-N
MW532.53 g/mol
LogP4.45
Rot. Bonds11

About 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25167579) has the molecular formula C24H27F3N8O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25167579
Molecular FormulaC24H27F3N8O3
Molecular Weight532.53 g/mol
Exact Mass532.22
IUPAC Name5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cncnc2)CC1
InChIInChI=1S/C24H27F3N8O3/c25-24(26,27)38-21-4-2-1-3-18(21)13-32-23-33-14-20(35(36)37)22(34-23)31-11-16-5-7-19(8-6-16)30-12-17-9-28-15-29-10-17/h1-4,9-10,14-16,19,30H,5-8,11-13H2,(H2,31,32,33,34)
InChIKeyXGFYUCLSOWEJJD-UHFFFAOYSA-N
XLogP4.45
TPSA140.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25167579) is 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cncnc2)CC1.
What is the InChIKey of 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is XGFYUCLSOWEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3/c25-24(26,27)38-21-4-2-1-3-18(21)13-32-23-33-14-20(35(36)37)22(34-23)31-11-16-5-7-19(8-6-16)30-12-17-9-28-15-29-10-17/h1-4,9-10,14-16,19,30H,5-8,11-13H2,(H2,31,32,33,34).
What are the key properties of 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 532.53 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25167579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).