2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol

C16H17ClF3N7O3 — CID 23492743

IUPAC2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C16H17ClF3N7O3/c17-11-7-10(16(18,19)20)8-21-13(11)24-14-12(27(29)30)15(23-9-22-14)26-3-1-25(2-4-26)5-6-28/h7-9,28H,1-6H2,(H,21,22,23,24)
InChIKeyGLVPGIYEMCUNSE-UHFFFAOYSA-N
MW447.81 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 23492743) has the molecular formula C16H17ClF3N7O3 and a molecular weight of 447.81 g/mol. Its IUPAC name is 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID23492743
Molecular FormulaC16H17ClF3N7O3
Molecular Weight447.81 g/mol
Exact Mass447.10
IUPAC Name2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C16H17ClF3N7O3/c17-11-7-10(16(18,19)20)8-21-13(11)24-14-12(27(29)30)15(23-9-22-14)26-3-1-25(2-4-26)5-6-28/h7-9,28H,1-6H2,(H,21,22,23,24)
InChIKeyGLVPGIYEMCUNSE-UHFFFAOYSA-N
XLogP2.31
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 52.31
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487051
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492632
6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 19139389
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22534207
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137604
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23492683

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol (CID 23492743) is 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol is O=[N+]([O-])c1c(Nc2ncc(C(F)(F)F)cc2Cl)ncnc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is GLVPGIYEMCUNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N7O3/c17-11-7-10(16(18,19)20)8-21-13(11)24-14-12(27(29)30)15(23-9-22-14)26-3-1-25(2-4-26)5-6-28/h7-9,28H,1-6H2,(H,21,22,23,24).
What are the key properties of 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 447.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 23492743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).