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

C24H32F3N7O5S — CID 69337949

IUPAC2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(C2CCC(CN(Cc3ccccc3OC(F)(F)F)c3ncc([N+](=O)[O-])c(N)n3)CC2)CC1
InChIInChI=1S/C24H32F3N7O5S/c1-40(37,38)33-12-10-31(11-13-33)19-8-6-17(7-9-19)15-32(23-29-14-20(34(35)36)22(28)30-23)16-18-4-2-3-5-21(18)39-24(25,26)27/h2-5,14,17,19H,6-13,15-16H2,1H3,(H2,28,29,30)
InChIKeyLKRFSSFLYSVWEO-UHFFFAOYSA-N
MW587.63 g/mol
LogP3.01
Rot. Bonds9

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

2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 69337949) has the molecular formula C24H32F3N7O5S and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID69337949
Molecular FormulaC24H32F3N7O5S
Molecular Weight587.63 g/mol
Exact Mass587.21
IUPAC Name2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(C2CCC(CN(Cc3ccccc3OC(F)(F)F)c3ncc([N+](=O)[O-])c(N)n3)CC2)CC1
InChIInChI=1S/C24H32F3N7O5S/c1-40(37,38)33-12-10-31(11-13-33)19-8-6-17(7-9-19)15-32(23-29-14-20(34(35)36)22(28)30-23)16-18-4-2-3-5-21(18)39-24(25,26)27/h2-5,14,17,19H,6-13,15-16H2,1H3,(H2,28,29,30)
InChIKeyLKRFSSFLYSVWEO-UHFFFAOYSA-N
XLogP3.01
TPSA148.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 69337949) is 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCN(C2CCC(CN(Cc3ccccc3OC(F)(F)F)c3ncc([N+](=O)[O-])c(N)n3)CC2)CC1.
What is the InChIKey of 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is LKRFSSFLYSVWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O5S/c1-40(37,38)33-12-10-31(11-13-33)19-8-6-17(7-9-19)15-32(23-29-14-20(34(35)36)22(28)30-23)16-18-4-2-3-5-21(18)39-24(25,26)27/h2-5,14,17,19H,6-13,15-16H2,1H3,(H2,28,29,30).
What are the key properties of 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 587.63 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 69337949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).