4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C22H28F3N7O3 — CID 25168243

IUPAC4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C22H28F3N7O3/c23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31/h1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30)
InChIKeyAKJSMEJJNKLPEJ-UHFFFAOYSA-N
MW495.51 g/mol
LogP3.51
Rot. Bonds9

About 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 25168243) has the molecular formula C22H28F3N7O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID25168243
Molecular FormulaC22H28F3N7O3
Molecular Weight495.51 g/mol
Exact Mass495.22
IUPAC Name4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C22H28F3N7O3/c23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31/h1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30)
InChIKeyAKJSMEJJNKLPEJ-UHFFFAOYSA-N
XLogP3.51
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 25168243) is 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AKJSMEJJNKLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O3/c23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31/h1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30).
What are the key properties of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 495.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25168243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).