5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C13H11ClF3N5O3 — CID 135534058

IUPAC5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C13H11ClF3N5O3/c1-21-10(23)7(11(24)22(2)12(21)25)5-19-20-9-8(14)3-6(4-18-9)13(15,16)17/h3-5,23H,1-2H3,(H,18,20)/b19-5+
InChIKeyBCHOPVCRIUFVCP-PTXOJBNSSA-N
MW377.71 g/mol
LogP1.30
Rot. Bonds3

About 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135534058) has the molecular formula C13H11ClF3N5O3 and a molecular weight of 377.71 g/mol. Its IUPAC name is 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135534058
Molecular FormulaC13H11ClF3N5O3
Molecular Weight377.71 g/mol
Exact Mass377.05
IUPAC Name5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C13H11ClF3N5O3/c1-21-10(23)7(11(24)22(2)12(21)25)5-19-20-9-8(14)3-6(4-18-9)13(15,16)17/h3-5,23H,1-2H3,(H,18,20)/b19-5+
InChIKeyBCHOPVCRIUFVCP-PTXOJBNSSA-N
XLogP1.30
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
Ethyl 4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]piperidine-1-carboxylate
CID 3411911
2-{4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
CID 4252437
1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 1473895
ethyl N-[1-[[5-chloro-3-(trifluoromethyl)pyridin-2-yl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
CID 2822550
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
N''-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N''-methylcarbonic dihydrazide
CID 1481929
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
1-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]piperidin-1-yl]ethanone
CID 3561796
5-acetyl-3-allyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,4(1H,3H)-pyrimidinedione
CID 3716984
4-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}-4-oxo-2-butenoic acid
CID 5898292
(4E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one
CID 6505673

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135534058) is 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BCHOPVCRIUFVCP-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H11ClF3N5O3/c1-21-10(23)7(11(24)22(2)12(21)25)5-19-20-9-8(14)3-6(4-18-9)13(15,16)17/h3-5,23H,1-2H3,(H,18,20)/b19-5+.
What are the key properties of 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 377.71 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135534058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).