N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C19H16ClF3N8O2 — CID 22538408

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H16ClF3N8O2/c20-13-9-12(19(21,22)23)10-25-16(13)28-17-15(31(32)33)18(27-11-26-17)30-7-5-29(6-8-30)14-3-1-2-4-24-14/h1-4,9-11H,5-8H2,(H,25,26,27,28)
InChIKeyHNBHIJIDXAKBAF-UHFFFAOYSA-N
MW480.84 g/mol
LogP3.92
Rot. Bonds5

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 22538408) has the molecular formula C19H16ClF3N8O2 and a molecular weight of 480.84 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID22538408
Molecular FormulaC19H16ClF3N8O2
Molecular Weight480.84 g/mol
Exact Mass480.10
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H16ClF3N8O2/c20-13-9-12(19(21,22)23)10-25-16(13)28-17-15(31(32)33)18(27-11-26-17)30-7-5-29(6-8-30)14-3-1-2-4-24-14/h1-4,9-11H,5-8H2,(H,25,26,27,28)
InChIKeyHNBHIJIDXAKBAF-UHFFFAOYSA-N
XLogP3.92
TPSA113.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 22538408) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is HNBHIJIDXAKBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N8O2/c20-13-9-12(19(21,22)23)10-25-16(13)28-17-15(31(32)33)18(27-11-26-17)30-7-5-29(6-8-30)14-3-1-2-4-24-14/h1-4,9-11H,5-8H2,(H,25,26,27,28).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 480.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 22538408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).