(5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione

C15H15ClF3N5O3 — CID 2767259

IUPAC(5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione
SMILESCN(C)/C=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O
InChIInChI=1S/C15H15ClF3N5O3/c1-23(2)7-9-12(25)22-14(27)24(13(9)26)4-3-20-11-10(16)5-8(6-21-11)15(17,18)19/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,25,27)/b9-7-
InChIKeyOLZHOSMVHYABCE-CLFYSBASSA-N
MW405.76 g/mol
LogP1.69
Rot. Bonds5

About (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione

(5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 2767259) has the molecular formula C15H15ClF3N5O3 and a molecular weight of 405.76 g/mol. Its IUPAC name is (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID2767259
Molecular FormulaC15H15ClF3N5O3
Molecular Weight405.76 g/mol
Exact Mass405.08
IUPAC Name(5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione
SMILESCN(C)/C=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O
InChIInChI=1S/C15H15ClF3N5O3/c1-23(2)7-9-12(25)22-14(27)24(13(9)26)4-3-20-11-10(16)5-8(6-21-11)15(17,18)19/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,25,27)/b9-7-
InChIKeyOLZHOSMVHYABCE-CLFYSBASSA-N
XLogP1.69
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione (CID 2767259) is (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione is CN(C)/C=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O.
What is the InChIKey of (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is OLZHOSMVHYABCE-CLFYSBASSA-N. The full InChI is InChI=1S/C15H15ClF3N5O3/c1-23(2)7-9-12(25)22-14(27)24(13(9)26)4-3-20-11-10(16)5-8(6-21-11)15(17,18)19/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,25,27)/b9-7-.
What are the key properties of (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione?
(5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 405.76 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(dimethylaminomethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2767259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).