2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine

C15H17ClF3N7O2 — CID 165135292

IUPAC2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine
SMILESCn1cc(C(F)(F)F)nc1N1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17ClF3N7O2/c1-24-8-11(15(17,18)19)22-14(24)25-4-2-9(3-5-25)6-20-12-10(26(27)28)7-21-13(16)23-12/h7-9H,2-6H2,1H3,(H,20,21,23)
InChIKeyOMSUKSXJAJNUML-UHFFFAOYSA-N
MW419.80 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine

2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine (PubChem CID 165135292) has the molecular formula C15H17ClF3N7O2 and a molecular weight of 419.80 g/mol. Its IUPAC name is 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine
PubChem CID165135292
Molecular FormulaC15H17ClF3N7O2
Molecular Weight419.80 g/mol
Exact Mass419.11
IUPAC Name2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine
SMILESCn1cc(C(F)(F)F)nc1N1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17ClF3N7O2/c1-24-8-11(15(17,18)19)22-14(24)25-4-2-9(3-5-25)6-20-12-10(26(27)28)7-21-13(16)23-12/h7-9H,2-6H2,1H3,(H,20,21,23)
InChIKeyOMSUKSXJAJNUML-UHFFFAOYSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine (CID 165135292) is 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine is Cn1cc(C(F)(F)F)nc1N1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine?
The InChIKey is OMSUKSXJAJNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N7O2/c1-24-8-11(15(17,18)19)22-14(24)25-4-2-9(3-5-25)6-20-12-10(26(27)28)7-21-13(16)23-12/h7-9H,2-6H2,1H3,(H,20,21,23).
What are the key properties of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine has a molecular weight of 419.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 165135292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).